From 830569dc0adae5e8580efde167fb378a88f815ef Mon Sep 17 00:00:00 2001 From: Federico Comitani <135135071+fedecomitani@users.noreply.github.com> Date: Mon, 11 Nov 2024 09:54:25 -0500 Subject: [PATCH] Add compound-gene benchmarks (#82) * add missing dependencies * fix test.yaml * let tox handle coverage * add rxrx3 benchmarking notebook and reference data * clean up * Implement alternative compound-gene benchmarking (#81) * slow v1 * sampling v2 * fixes * flexibility, v3 * fix * tests * move tests properly * fix baseline * add quantiles * update tests * newline * format * fix mypy errors * fix pytests * re-fix format * write docstrings --------- Co-authored-by: John Urbanik --- .github/workflows/test.yaml | 13 - README.md | 14 + .../compound_gene_interactions.csv | 2922 +++++++++++++++++ efaar_benchmarking/benchmarking.py | 424 ++- efaar_benchmarking/constants.py | 1 + notebooks/map_building_benchmarking.ipynb | 4 +- notebooks/rxrx3_benchmarking.ipynb | 183 ++ pyproject.toml | 69 +- requirements/dev_3.11.txt | 148 +- requirements/main_3.11.txt | 102 +- tests/test_benchmarking.py | 258 ++ tox.ini | 2 +- 12 files changed, 4033 insertions(+), 107 deletions(-) create mode 100644 efaar_benchmarking/benchmark_annotations/compound_gene_interactions.csv create mode 100644 notebooks/rxrx3_benchmarking.ipynb diff --git a/.github/workflows/test.yaml b/.github/workflows/test.yaml index a3b4d45..d7c32a0 100644 --- a/.github/workflows/test.yaml +++ b/.github/workflows/test.yaml @@ -25,16 +25,3 @@ jobs: with: name: coverage.${{ matrix.os }}.py3${{ matrix.minor_version }} path: ./.coverage.py3${{ matrix.minor_version }} - coverage: - needs: tests - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: actions/download-artifact@v4.1.7 - with: - path: . - - run: pip install coverage - - run: | - rm -f .coverage - coverage combine coverage*/ - coverage report --fail-under=0 diff --git a/README.md b/README.md index 2e57123..9a43ebf 100644 --- a/README.md +++ b/README.md @@ -32,6 +32,8 @@ pip install efaar_benchmarking First, run `notebooks/map_building_benchmarking.ipynb` for GWPS, cpg0016, and cpg0021 individually. This process will build each of these maps and report the perturbation signal and biological relationship benchmarks. Afterwards, run `notebooks/map_evaluation_comparison.ipynb` to explore the constructed maps using the methods presented in our paper. In order for the latter notebook to work, make sure to set the `save_results` parameter to True in the former notebook. +`notebooks/rxrx3_benchmarking.ipynb` contains an example of extracting gene-gene relationships recall and compound-gene average precision scores for the public Rxrx3 dataset. + We've uploaded the 128-dimensional PCA-TVN maps we constructed for GWPS, cpg0016, and cpg0021 to the `notebooks/data` directory. So, for convenience, one can run `notebooks/map_evaluation_comparison.ipynb` directly on these uploaded map files if they wish to explore the maps further without running `notebooks/map_building_benchmarking.ipynb`. See `notebooks/data/LICENSE` for terms of use for each dataset. RxRx3 embeddings are available as separate parquet files per plate in the embeddings.tar file, downloadable from https://rxrx3.rxrx.ai/downloads. Note that in this data, all but 733 genes are anonymized. @@ -67,3 +69,15 @@ _Licata, L., Lo Surdo, P., Iannuccelli, M., Palma, A., Micarelli, E., Perfetto, **StringDB:** _von Mering C, Jensen LJ, Snel B, Hooper SD, Krupp M, Foglierini M, Jouffre N, Huynen MA, Bork P. STRING: known and predicted protein-protein associations, integrated and transferred across organisms. Nucleic Acids Res. 2005 Jan 1;33(Database issue):D433-7. doi: 10.1093/nar/gki005._ + +**ChEMBL:** + +_Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res. 2024 Jan 5;52(D1):D1180-D1192._ + +**BindingDB:** + +_Gilson,M.K., Liu,T., Baitaluk,M., Nicola,G., Hwang, L. and Chong,J. BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology Nucleic Acids Research 44:D1045-D1053 (2015)._ + +**Guide to Pharmacology:** + +_Harding SD, Armstrong JF, Faccenda E, Southan C, Alexander SPH, Davenport AP, Spedding M, Davies JA. (2023) The IUPHAR/BPS Guide to PHARMACOLOGY in 2024. Nucl. Acids Res. 2024; 52(D1):D1438-D1449. doi:10.1093/nar/gkad944. [Full text]. PMID: 37897341._ diff --git a/efaar_benchmarking/benchmark_annotations/compound_gene_interactions.csv b/efaar_benchmarking/benchmark_annotations/compound_gene_interactions.csv new file mode 100644 index 0000000..4450563 --- /dev/null +++ b/efaar_benchmarking/benchmark_annotations/compound_gene_interactions.csv @@ -0,0 +1,2922 @@ +gene_symbol,nM_value,measurement_type,database,treatment +BCL2,4.4,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL, US Patent",ABT-199 +BCL2A1,1000.0,ic50,Curated from the literature by BindingDB,ABT-199 +BCL2L1,106.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",ABT-199 +MCL1,2500.0,ic50,"Curated from the literature by BindingDB, ChEMBL",ABT-199 +BCL2,10.0,ic50,"ChEMBL, US Patent",ABT-263 +BCL2L1,8.2,ic50,"ChEMBL, US Patent",ABT-263 +MCL1,20000.0,ic50,ChEMBL,ABT-263 +BCL2,7.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",ABT-737 +BCL2L1,6.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",ABT-737 +MCL1,1000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",ABT-737 +ABCC4,133000.0,ic50,ChEMBL,Acetaminophen +PTGS1,200000.0,ic50,ChEMBL,Acetaminophen +PTGS2,141000.0,ic50,ChEMBL,Acetaminophen +ABCC4,133000.0,ic50,ChEMBL,Acetazolamide +CA1,900.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Acetazolamide +CA12,60.5,ic50,ChEMBL,Acetazolamide +CA14,136.0,ic50,ChEMBL,Acetazolamide +CA2,68.3,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Acetazolamide +CA4,70.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Acetazolamide +CA5A,69.0,ic50,ChEMBL,Acetazolamide +CA7,1438.5,ic50,ChEMBL,Acetazolamide +CA9,213.45,ic50,ChEMBL,Acetazolamide +ABCC4,133000.0,ic50,ChEMBL,Acyclovir +ABCC4,133000.0,ic50,ChEMBL,Acipimox +CHRM1,0.14,ic50,ChEMBL,Aclidinium +CHRM2,0.17,ic50,ChEMBL,Aclidinium +CHRM3,2.285,ic50,"ChEMBL, US Patent",Aclidinium +CHRM5,0.158,ic50,ChEMBL,Aclidinium +ABCC4,133000.0,ic50,ChEMBL,Adapalene +RARA,22.0,ec50,ChEMBL,Adapalene +RARB,2.0,ec50,ChEMBL,Adapalene +RARG,3.1,ec50,ChEMBL,Adapalene +ABCC4,133000.0,ic50,ChEMBL,Adefovir dipivoxil +ABCC4,133000.0,ic50,ChEMBL,Adrucil +CYP19A1,630.0,ic50,ChEMBL,Adrucil +EGFR,320.0,ic50,Curated from the literature by BindingDB,Adrucil +ABCC4,133000.0,ic50,ChEMBL,Agomelatine +HTR2C,4.52,ic50,US Patent,Agomelatine +MTNR1A,1.56,"ec50, ic50","ChEMBL, US Patent",Agomelatine +MTNR1B,0.21,"ec50, ic50","ChEMBL, US Patent",Agomelatine +ABCC4,133000.0,ic50,ChEMBL,Albendazole +ACHE,18.0,ic50,ChEMBL,Uroxatral +ADRA1A,23.0,ic50,ChEMBL,Uroxatral +CACNA1C,199526.0,ic50,ChEMBL,Uroxatral +KCND3,1000000.0,ic50,ChEMBL,Uroxatral +SCN5A,892209.5,ic50,ChEMBL,Uroxatral +REN,0.7,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Aliskiren +HTR1B,12.0,ic50,Guide to Pharmacology,Almotriptan +HTR1D,13.0,ic50,Guide to Pharmacology,Almotriptan +DPP4,4.5,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Alogliptin +HNF4A,39841.0,ic50,PubChem,Alverine +CACNA1C,2511886.0,ic50,ChEMBL,Ambrisentan +EDNRA,21.7,ic50,"Guide to Pharmacology, ChEMBL",Ambrisentan +EDNRB,1190.0,ic50,"Guide to Pharmacology, ChEMBL",Ambrisentan +KCND3,251189.0,ic50,ChEMBL,Ambrisentan +SCN5A,1129462.5,ic50,ChEMBL,Ambrisentan +ABCC4,133000.0,ic50,ChEMBL,Amfebutamone +CHRNA1,7900.0,ic50,ChEMBL,Amfebutamone +CHRNA7,28950.0,ic50,ChEMBL,Amfebutamone +CHRNB2,1000.0,ic50,ChEMBL,Amfebutamone +CHRNB4,15.0,ic50,ChEMBL,Amfebutamone +SLC6A2,1600.0,ic50,ChEMBL,Amfebutamone +SLC6A3,660.0,ic50,"Guide to Pharmacology, ChEMBL",Amfebutamone +SLC6A4,47000.0,ic50,ChEMBL,Amfebutamone +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,Amfebutamone +ABL1,1000.0,ic50,ChEMBL,AMG-458 +AKT1,10000.0,ic50,ChEMBL,AMG-458 +AKT2,25000.0,ic50,ChEMBL,AMG-458 +AURKA,1000.0,ic50,ChEMBL,AMG-458 +AURKB,1000.0,ic50,ChEMBL,AMG-458 +BTK,1000.0,ic50,ChEMBL,AMG-458 +CSF1R,238.0,ic50,ChEMBL,AMG-458 +FGFR1,25000.0,ic50,ChEMBL,AMG-458 +IGF1R,1000.0,ic50,ChEMBL,AMG-458 +INSR,1000.0,ic50,ChEMBL,AMG-458 +ITK,62.0,ic50,ChEMBL,AMG-458 +JAK2,25000.0,ic50,ChEMBL,AMG-458 +JAK3,1000.0,ic50,ChEMBL,AMG-458 +KIT,10000.0,ic50,ChEMBL,AMG-458 +LCK,865.0,ic50,ChEMBL,AMG-458 +MAPK14,100000.0,ic50,ChEMBL,AMG-458 +MAPK3,100000.0,ic50,ChEMBL,AMG-458 +MET,60.0,ic50,ChEMBL,AMG-458 +PIM1,25000.0,ic50,ChEMBL,AMG-458 +RET,25000.0,ic50,ChEMBL,AMG-458 +RPS6KB1,25000.0,ic50,ChEMBL,AMG-458 +SRC,1000.0,ic50,ChEMBL,AMG-458 +TEK,1000.0,ic50,ChEMBL,AMG-458 +AURKA,5.0,ic50,"Guide to Pharmacology, ChEMBL",AMG-900 +AURKB,4.0,ic50,"Guide to Pharmacology, ChEMBL",AMG-900 +ABCC4,132000.0,ic50,ChEMBL,Theophylline +ADORA2A,28200.0,ec50,ChEMBL,Theophylline +KCNK2,486000.0,ec50,Curated from the literature by BindingDB,Theophylline +PDE1B,338000.0,ic50,ChEMBL,Theophylline +PDE3A,300000.0,ic50,ChEMBL,Theophylline +PDE4A,386000.0,ic50,Curated from the literature by BindingDB,Theophylline +PDE4B,140500.0,ic50,ChEMBL,Theophylline +PIK3CG,2904000.0,ic50,ChEMBL,Theophylline +ABCC4,133000.0,ic50,ChEMBL,Amiodarone +CACNA1C,1085.0,ic50,ChEMBL,Amiodarone +SQLE,12000.0,ic50,ChEMBL,Amiodarone +ABCC4,133000.0,ic50,ChEMBL,Amisulpride +DRD2,3.02,ic50,"ChEMBL, US Patent",Amisulpride +ABCC4,133000.0,ic50,ChEMBL,Amprenavir +ABCG2,181000.0,ic50,ChEMBL,Amprenavir +P2RY12,1050.0,ec50,ChEMBL,Anagrelide +PDE3A,80.0,ic50,ChEMBL,Anagrelide +ABCC4,133000.0,ic50,ChEMBL,Anastrozole +CYP19A1,11.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Anastrozole +TAAR1,19936.5,"ec50, ic50",PubChem,Antazoline +ALK,0.62,ic50,ChEMBL,AP26113 +IGF1R,3.2,ic50,ChEMBL,AP26113 +INSR,100.0,ic50,ChEMBL,AP26113 +ROS1,1.9,ic50,ChEMBL,AP26113 +KDR,1.0,ic50,"Guide to Pharmacology, ChEMBL",Apatinib +KIT,429.0,ic50,Guide to Pharmacology,Apatinib +RET,13.0,ic50,Guide to Pharmacology,Apatinib +F10,210.0,ic50,ChEMBL,Apixaban +PDE4A,14.0,ic50,Guide to Pharmacology,Apremilast +PDE4B,28.5,ic50,"ChEMBL, US Patent",Apremilast +PDE4D,41.5,ic50,"Guide to Pharmacology, ChEMBL",Apremilast +ABCC4,133000.0,ic50,ChEMBL,Ipratropium +CHRM1,2.65,ic50,ChEMBL,Ipratropium +CHRM2,2.24,ic50,ChEMBL,Ipratropium +CHRM3,2.07,ic50,ChEMBL,Ipratropium +CHRM1,0.1,ic50,ChEMBL,Tiotropium +CHRM2,0.2,ic50,ChEMBL,Tiotropium +CHRM3,0.4,ic50,ChEMBL,Tiotropium +HDAC6,15.0,ic50,ChEMBL,Ruxolitinib +JAK2,3.1,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Ruxolitinib +JAK3,300.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ruxolitinib +CACNA1C,1584893.0,ic50,ChEMBL,Darunavir +KCND3,100000.0,ic50,ChEMBL,Darunavir +SCN5A,69905.5,ic50,ChEMBL,Darunavir +ABCC4,133000.0,ic50,ChEMBL,Paroxetine +CACNA1C,3900.0,ic50,ChEMBL,Paroxetine +MPO,20.0,ic50,ChEMBL,Paroxetine +PRKCA,220000.0,ic50,ChEMBL,Paroxetine +SLC6A2,317.5,ic50,ChEMBL,Paroxetine +SLC6A4,0.56,ic50,ChEMBL,Paroxetine +TACR1,900.0,ic50,ChEMBL,Paroxetine +ABCC4,133000.0,ic50,ChEMBL,Pramipexole +CFTR,50000.0,ec50,PubChem,Pramipexole +DRD1,10000.0,ec50,ChEMBL,Pramipexole +DRD2,27.0,"ec50, ic50",ChEMBL,Pramipexole +DRD3,2.8,ec50,ChEMBL,Pramipexole +DRD4,15.0,ec50,ChEMBL,Pramipexole +HRH2,166.0,ec50,ChEMBL,Pramipexole +ABCC4,133000.0,ic50,ChEMBL,Sparfloxacin +CACNA1C,88800.0,ic50,ChEMBL,Sparfloxacin +SLC6A2,5500.0,ic50,ChEMBL,Milnacipran +SLC6A3,10000.0,ic50,ChEMBL,Milnacipran +SLC6A4,100.0,ic50,ChEMBL,Milnacipran +CHRM1,832.0,ec50,ChEMBL,Pilocarpine +CHRM2,63000.0,ec50,ChEMBL,Pilocarpine +SLC5A1,684.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Canagliflozin +SLC5A2,4.4,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Canagliflozin +SLC5A1,7943.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Empagliflozin +SLC5A2,3.1,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Empagliflozin +ABCG2,25900.0,ic50,ChEMBL,Novobiocin +HSP90AB1,700000.0,ec50,ChEMBL,Novobiocin +TOP2A,454000.0,ic50,ChEMBL,Novobiocin +ABCC4,133000.0,ic50,ChEMBL,Zalcitabine +CXCR4,88.0,ec50,ChEMBL,Zalcitabine +ABCC4,133000.0,ic50,ChEMBL,Didanosine +CACNA1C,5305.0,ic50,ChEMBL,Solifenacin +CHRM1,63.5,ic50,"Guide to Pharmacology, ChEMBL",Solifenacin +CHRM2,573.7,ic50,"Guide to Pharmacology, ChEMBL",Solifenacin +CHRM3,77.4,"ec50, ic50","Guide to Pharmacology, ChEMBL",Solifenacin +KCND3,50119.0,ic50,ChEMBL,Solifenacin +SCN5A,6310.0,ic50,ChEMBL,Solifenacin +ABCC4,133000.0,ic50,ChEMBL,Decitabine +DNMT1,30.0,ic50,ChEMBL,Decitabine +ABCC4,133000.0,ic50,ChEMBL,Topiramate +CA1,250.0,ic50,ChEMBL,Topiramate +CA2,170.0,ic50,"ChEMBL, US Patent",Topiramate +CA4,54.0,ic50,ChEMBL,Topiramate +ABCC4,88500.0,ic50,ChEMBL,Atorvastatin +ABCG2,4300.0,ic50,ChEMBL,Atorvastatin +HDAC1,11383.5,ic50,"ChEMBL, US Patent",Atorvastatin +HDAC2,22547.0,ic50,"ChEMBL, US Patent",Atorvastatin +HDAC6,14308.5,ic50,"ChEMBL, US Patent",Atorvastatin +HMGCR,9.8,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Atorvastatin +CHRM1,10000.0,"ec50, ic50",ChEMBL,Carbachol +CHRM2,795.0,"ec50, ic50",ChEMBL,Carbachol +CHRM3,880.0,"ec50, ic50",ChEMBL,Carbachol +CHRM5,9900.0,"ec50, ic50",ChEMBL,Carbachol +DAO,106000.0,ic50,US Patent,Esomeprazole +ATG4B,7140.0,ic50,PubChem,Cetylpyridinium +ABCC4,133000.0,ic50,ChEMBL,Bromfenac +PTGS1,8.479999542236328,ic50,Guide to Pharmacology,Bromfenac +MTOR,1.99,ic50,US Patent,BGT226 +PIK3CA,4.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",BGT226 +PIK3CD,38.0,ic50,ChEMBL,BGT226 +PIK3CG,38.0,ic50,"Guide to Pharmacology, ChEMBL",BGT226 +ABCC4,133000.0,ic50,ChEMBL,Raltitrexed +RFC1,6.3,ic50,ChEMBL,Raltitrexed +TYMS,603.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Raltitrexed +F3,1750000.0,ic50,ChEMBL,Divalproex +HDAC1,400000.0,ic50,"Guide to Pharmacology, ChEMBL",Divalproex +HDAC2,102740.0,ic50,ChEMBL,Divalproex +HDAC3,161000.0,ic50,ChEMBL,Divalproex +HDAC6,1000000.0,ic50,ChEMBL,Divalproex +HDAC8,143650.0,ic50,ChEMBL,Divalproex +PDE3A,8.0,ic50,ChEMBL,Levosimendan +ABCC4,133000.0,ic50,ChEMBL,Atomoxetine +SLC6A2,4.05,ic50,ChEMBL,Atomoxetine +SLC6A3,3050.0,ic50,ChEMBL,Atomoxetine +SLC6A4,180.0,ic50,ChEMBL,Atomoxetine +ABCC4,133000.0,ic50,ChEMBL,Tolvaptan +AVPR1A,470.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tolvaptan +AVPR2,3.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tolvaptan +ACVR1B,1000.0,ic50,ChEMBL,GW788388 +TGFBR1,3649.0,ic50,ChEMBL,GW788388 +ABCC4,133000.0,ic50,ChEMBL,Moclobemide +MAOA,86200.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Moclobemide +MAOB,550000.0,ic50,ChEMBL,Moclobemide +HTR4,15.6,ec50,ChEMBL,Prucalopride +ABCC4,133000.0,ic50,ChEMBL,Domperidone +DRD2,3.4,ic50,US Patent,Domperidone +HRH1,39.89999961853027,ic50,"Guide to Pharmacology, ChEMBL",Tripelennamine +CACNA1B,2430.0,ic50,ChEMBL,Lomerizine +GSK3B,10000.0,ic50,ChEMBL,Chlorhexidine +HNF4A,22448.5,ic50,PubChem,Chlorhexidine +MMP2,7630.0,ic50,ChEMBL,Chlorhexidine +AVPR1A,3.0,ic50,ChEMBL,Conivaptan +AVPR2,11.0,ic50,ChEMBL,Conivaptan +PDE5A,12.39,ic50,"ChEMBL, US Patent",Avanafil +ABCC4,133000.0,ic50,ChEMBL,Orlistat +DAGLA,60.0,ic50,"Guide to Pharmacology, ChEMBL",Orlistat +DAGLB,100.0,ic50,"Guide to Pharmacology, ChEMBL",Orlistat +FAAH,50005.0,ic50,ChEMBL,Orlistat +PNLIP,80.7,ic50,"Guide to Pharmacology, ChEMBL",Orlistat +PSMB1,100000.0,ic50,ChEMBL,Orlistat +PSMB2,100000.0,ic50,ChEMBL,Orlistat +PSMB5,100000.0,ic50,ChEMBL,Orlistat +SCN5A,7000.0,ic50,ChEMBL,Ranolazine +AKR1B1,100000.0,ic50,ChEMBL,Diclofenac +AKR1C3,2600.0,ic50,ChEMBL,Diclofenac +CA1,100000.0,ic50,Curated from the literature by BindingDB,Diclofenac +CA2,100000.0,ic50,Curated from the literature by BindingDB,Diclofenac +CA9,100000.0,ic50,Curated from the literature by BindingDB,Diclofenac +CXCL8,8.0,ic50,ChEMBL,Diclofenac +PTGS1,12.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Diclofenac +PTGS2,39.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Diclofenac +TRPA1,63096.0,ec50,ChEMBL,Diclofenac +TTR,71871.0,ic50,"ChEMBL, US Patent",Diclofenac +UGT1A1,155000.0,ic50,Curated from the literature by BindingDB,Diclofenac +ABCC4,133000.0,ic50,ChEMBL,Moxifloxacin +CACNA1C,173000.0,ic50,ChEMBL,Moxifloxacin +SCN5A,145500.0,ic50,ChEMBL,Moxifloxacin +CDK2,170.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Flavopiridol +CDK4,132.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Flavopiridol +CDK6,80.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Flavopiridol +CDK7,312.0,ic50,ChEMBL,Flavopiridol +CDK9,15.0,ic50,"ChEMBL, US Patent",Flavopiridol +EGFR,21000.0,ic50,ChEMBL,Flavopiridol +GSK3A,770.0,ic50,ChEMBL,Flavopiridol +GSK3B,837.5,ic50,ChEMBL,Flavopiridol +ITK,14850.0,ic50,ChEMBL,Flavopiridol +LCK,11000.0,ic50,ChEMBL,Flavopiridol +MAPK3,16000.0,ic50,ChEMBL,Flavopiridol +PRKCA,2800.0,ic50,ChEMBL,Flavopiridol +PRKCE,480.0,ic50,ChEMBL,Flavopiridol +SRC,34000.0,ic50,ChEMBL,Flavopiridol +ABCG2,50.0,ic50,ChEMBL,Fostamatinib +SYK,17.0,ic50,ChEMBL,Fostamatinib +ABCC4,16500.0,ic50,ChEMBL,Nisoldipine +CACNA1C,3.0,ic50,ChEMBL,Nisoldipine +SCN1A,26000.0,ic50,ChEMBL,Nisoldipine +ABCC4,133000.0,ic50,ChEMBL,Nimodipine +ABCG2,13700.0,ic50,ChEMBL,Nimodipine +CACNA1C,110.0,ic50,ChEMBL,Nimodipine +NR3C2,160.0,ic50,Guide to Pharmacology,Nimodipine +PDE1C,1243.0,ic50,ChEMBL,Nimodipine +PDE4D,7150.0,ic50,ChEMBL,Nimodipine +ABCC4,133000.0,ic50,ChEMBL,Risperidone +ADRA1A,10.5,ic50,ChEMBL,Risperidone +CACNA1C,79600.0,ic50,ChEMBL,Risperidone +CHRM3,55000.0,ic50,ChEMBL,Risperidone +DRD2,8.75,ic50,"ChEMBL, US Patent",Risperidone +HRH1,454.0,ic50,ChEMBL,Risperidone +HTR1A,55000.0,ec50,"ChEMBL, US Patent",Risperidone +HTR2A,2.695,ic50,"ChEMBL, US Patent",Risperidone +HTR2C,4.4,ic50,ChEMBL,Risperidone +SCN5A,102000.0,ic50,ChEMBL,Risperidone +CYP51A1,50.0,ic50,ChEMBL,Econazole +IDO1,4600.0,ic50,ChEMBL,Econazole +HNF4A,12706.0,ic50,PubChem,Mosapride +ABCC4,133000.0,ic50,ChEMBL,Metoclopramide +ACHE,20000.0,ic50,ChEMBL,Metoclopramide +DRD2,175.0,ic50,US Patent,Metoclopramide +ESR2,50000.0,ic50,PubChem,Metoclopramide +HTR4,794.0,ec50,ChEMBL,Metoclopramide +MPO,2675.0,ic50,ChEMBL,Metoclopramide +PGD,3270000.0,ic50,Curated from the literature by BindingDB,Metoclopramide +ABCC4,133000.0,ic50,ChEMBL,Tolterodine +CACNA1C,25119.0,ic50,ChEMBL,Tolterodine +KCND3,12589.0,ic50,ChEMBL,Tolterodine +SCN5A,18966.5,ic50,ChEMBL,Tolterodine +MAP2K1,19.0,ic50,"Guide to Pharmacology, US Patent",Refametinib +MAP2K2,47.0,ic50,"Guide to Pharmacology, US Patent",Refametinib +CASR,65.5,ec50,"Guide to Pharmacology, ChEMBL",Cinacalcet +ABCC4,133000.0,ic50,ChEMBL,Fluconazole +CYP11B1,30000.0,ic50,ChEMBL,Fluconazole +CYP11B2,13000.0,ic50,ChEMBL,Fluconazole +CYP17A1,200000.0,ic50,ChEMBL,Fluconazole +CYP19A1,22000.0,ic50,ChEMBL,Fluconazole +CYP51A1,137.0,ic50,ChEMBL,Fluconazole +HDAC1,40000.0,ic50,ChEMBL,Fluconazole +ABCC4,133000.0,ic50,ChEMBL,Flutamide +AR,1000.0,ic50,ChEMBL,Flutamide +ABCG2,1400.0,ic50,ChEMBL,Vismodegib +SMO,16.0,"ec50, ic50",ChEMBL,Vismodegib +MDH2,43600.0,ic50,ChEMBL,L-Thyroxine +NR1H4,7860.0,ic50,ChEMBL,L-Thyroxine +PPARG,12000.0,ec50,ChEMBL,L-Thyroxine +RXRA,15400.0,ec50,ChEMBL,L-Thyroxine +TTR,2200.0,ic50,"ChEMBL, US Patent",L-Thyroxine +UGT1A1,5250.0,ic50,ChEMBL,L-Thyroxine +AURKB,110.0,ic50,US Patent,R406 +FLT3,10.0,ec50,ChEMBL,R406 +JAK2,6.0,"ec50, ic50",ChEMBL,R406 +KDR,23.0,"ec50, ic50","ChEMBL, US Patent",R406 +LYN,732.0,ic50,ChEMBL,R406 +RET,20.5,"ec50, ic50","Guide to Pharmacology, ChEMBL",R406 +SYK,60.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",R406 +ZAP70,42.0,ic50,ChEMBL,R406 +ABCC4,133000.0,ic50,ChEMBL,Ciclopirox +PARP1,160.0,ic50,Guide to Pharmacology,Ciclopirox +FGFR2,7.5,ic50,US Patent,Lenvatinib +FLT1,22.0,ic50,"ChEMBL, US Patent",Lenvatinib +FLT4,5.199999809265137,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Lenvatinib +KDR,4.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Lenvatinib +PDGFRB,39.0,ic50,ChEMBL,Lenvatinib +RET,21.25,ic50,"ChEMBL, US Patent",Lenvatinib +CSF1R,110.0,ic50,Guide to Pharmacology,Cediranib +FGFR1,26.0,ic50,ChEMBL,Cediranib +FLT1,5.0,ic50,"Guide to Pharmacology, ChEMBL",Cediranib +FLT3,1000.0,ic50,Guide to Pharmacology,Cediranib +FLT4,3.0,ic50,"Guide to Pharmacology, ChEMBL",Cediranib +KDR,1.0,ic50,"Guide to Pharmacology, ChEMBL",Cediranib +KIT,3.0,ic50,Guide to Pharmacology,Cediranib +PDGFRB,5.0,ic50,"Guide to Pharmacology, ChEMBL",Cediranib +ACE,29.3,ic50,ChEMBL,Moexipril +ABCC4,133000.0,ic50,ChEMBL,Naproxen +AKR1C3,330.0,ic50,"ChEMBL, US Patent",Naproxen +CASP3,55000.0,ic50,Curated from the literature by BindingDB,Naproxen +PTGS1,8650.0,ic50,"Guide to Pharmacology, ChEMBL",Naproxen +PTGS2,11235.0,ic50,"Guide to Pharmacology, ChEMBL",Naproxen +HDAC1,13.5,ic50,"ChEMBL, US Patent",Bendamustine +HDAC2,9.5,ic50,"ChEMBL, US Patent",Bendamustine +HDAC3,17.5,ic50,"ChEMBL, US Patent",Bendamustine +HDAC6,8.0,ic50,"ChEMBL, US Patent",Bendamustine +HDAC8,107.0,ic50,US Patent,Bendamustine +ABCC4,4600.0,ic50,ChEMBL,Gefitinib +ABCG2,800.0,"ec50, ic50",ChEMBL,Gefitinib +BRAF,30000.0,ic50,US Patent,Gefitinib +EGFR,17.0,"ec50, ic50","WIPO, Curated from the literature by BindingDB, ChEMBL, US Patent",Gefitinib +ERBB2,343.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Gefitinib +JAK3,1000.0,ic50,ChEMBL,Gefitinib +KDR,10400.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Gefitinib +PTK6,980.0,ic50,"ChEMBL, US Patent",Gefitinib +ABCC4,133000.0,ic50,ChEMBL,Lapatinib +ABCG2,3200.0,"ec50, ic50",ChEMBL,Lapatinib +ABL1,23000.0,ic50,ChEMBL,Lapatinib +CACNA1C,8922097.0,ic50,ChEMBL,Lapatinib +CDK2,15500.0,ic50,ChEMBL,Lapatinib +EGFR,16.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Lapatinib +ERBB2,13.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Lapatinib +HDAC1,10000.0,ic50,ChEMBL,Lapatinib +HDAC3,10000.0,ic50,ChEMBL,Lapatinib +HDAC6,10000.0,ic50,ChEMBL,Lapatinib +HDAC8,10000.0,ic50,ChEMBL,Lapatinib +IGF1R,20000.0,ic50,ChEMBL,Lapatinib +INSR,17000.0,ic50,ChEMBL,Lapatinib +KDR,105000.0,ic50,ChEMBL,Lapatinib +KIT,200000.0,ic50,ChEMBL,Lapatinib +PDGFRB,104250.0,ic50,ChEMBL,Lapatinib +PLK1,100000.0,ic50,ChEMBL,Lapatinib +SCN5A,3162278.0,ic50,ChEMBL,Lapatinib +ABCC1,3749.0,ec50,PubChem,L-Adrenaline +ADRA1A,400.0,ec50,ChEMBL,L-Adrenaline +ADRA1B,75.0,ec50,ChEMBL,L-Adrenaline +ADRA2A,30.0,"ec50, ic50",ChEMBL,L-Adrenaline +ADRB1,290.0,ec50,ChEMBL,L-Adrenaline +ADRB2,1380.0,ec50,PubChem,L-Adrenaline +ADRB3,40.0,ec50,ChEMBL,L-Adrenaline +CTSL,59642.0,ic50,PubChem,L-Adrenaline +ABCC4,133000.0,ic50,ChEMBL,Iloperidone +DRD2,110.0,ic50,ChEMBL,Iloperidone +SIGMAR1,64.0,ic50,ChEMBL,Iloperidone +PDE10A,73000.0,ic50,Curated from the literature by BindingDB,Cilomilast +PDE1B,87000.0,ic50,Curated from the literature by BindingDB,Cilomilast +PDE3B,87000.0,ic50,Curated from the literature by BindingDB,Cilomilast +PDE4B,25.0,ic50,Curated from the literature by BindingDB,Cilomilast +PDE4D,11.0,ic50,Curated from the literature by BindingDB,Cilomilast +PDE5A,53000.0,ic50,Curated from the literature by BindingDB,Cilomilast +OPRD1,139.5,"ec50, ic50",ChEMBL,Loperamide +OPRM1,1.5,ic50,ChEMBL,Loperamide +SCN1A,270.0,ic50,ChEMBL,Loperamide +SCN5A,239.0,ic50,ChEMBL,Loperamide +TPH1,417.0,ic50,"Guide to Pharmacology, US Patent",Telotristat +ABCC4,1900.0,ic50,ChEMBL,Febuxostat +ABCG2,27.0,ic50,ChEMBL,Febuxostat +XDH,7.0,ic50,"Guide to Pharmacology, ChEMBL",Febuxostat +ABCC4,53900.0,ic50,ChEMBL,Repaglinide +ABCC8,106.0,ic50,"Guide to Pharmacology, ChEMBL",Repaglinide +AR,219.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Enzalutamide +NR3C1,19500.0,ic50,ChEMBL,Enzalutamide +OPRD1,92461.0,ec50,PubChem,Benzethonium +ABCC4,133000.0,ic50,ChEMBL,Sulfacetamide +ACHE,360.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Pyridostigmine +BCHE,1000.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Pyridostigmine +ABCC4,133000.0,ic50,ChEMBL,Fesoterodine +BRD4,64.5,ic50,"Guide to Pharmacology, ChEMBL",CPI-203 +AXL,1.1,ic50,"Guide to Pharmacology, ChEMBL",BMS-777607 +BTK,2000.0,ic50,ChEMBL,BMS-777607 +EGFR,6750.0,ic50,ChEMBL,BMS-777607 +FLT3,18.0,ic50,ChEMBL,BMS-777607 +INSR,7250.0,ic50,ChEMBL,BMS-777607 +JAK2,2000.0,ic50,ChEMBL,BMS-777607 +KDR,159.5,ic50,ChEMBL,BMS-777607 +KIT,144.0,ic50,ChEMBL,BMS-777607 +LCK,120.0,ic50,ChEMBL,BMS-777607 +MET,3.900000095367432,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",BMS-777607 +RET,594.0,ic50,ChEMBL,BMS-777607 +TEK,500.0,ic50,ChEMBL,BMS-777607 +ABCC4,133000.0,ic50,ChEMBL,Cimetidine +ATP4A,50410.0,ic50,ChEMBL,Cimetidine +HRH2,500.0,ic50,ChEMBL,Cimetidine +ABCC4,88000.0,ic50,ChEMBL,Nicardipine +ABCG2,4800.0,ic50,ChEMBL,Nicardipine +ADRA2A,10000.0,ic50,ChEMBL,Nicardipine +CACNA1C,9600.0,ic50,ChEMBL,Nicardipine +ABCC4,133000.0,ic50,ChEMBL,Felodipine +SCN1A,37000.0,ic50,ChEMBL,Felodipine +PRKACG,4580.0,ic50,ChEMBL,Fasudil +PRKCE,3000.0,ic50,ChEMBL,Fasudil +ROCK1,660.0,ic50,ChEMBL,Fasudil +ROCK2,400.0,ic50,"PubChem, ChEMBL",Fasudil +ADRA1A,555.0,ic50,ChEMBL,Naftopidil +ADRA1B,634.0,ic50,ChEMBL,Naftopidil +ADRA1D,55.2,ic50,ChEMBL,Naftopidil +EGFR,25000000.0,ic50,ChEMBL,Phloretin +ESR1,300.0,ic50,ChEMBL,Phloretin +SLC5A1,12400.0,ic50,ChEMBL,Phloretin +SLC5A2,18300.0,ic50,ChEMBL,Phloretin +TOP2A,167000.0,ic50,ChEMBL,Phloretin +ABCC4,133000.0,ic50,ChEMBL,Furosemide +ABCG2,3200.0,ic50,ChEMBL,Furosemide +CA1,80.0,ic50,US Patent,Furosemide +G6PD,315000.0,ic50,Curated from the literature by BindingDB,Furosemide +HSD11B1,3760.0,ic50,ChEMBL,Furosemide +PGD,125000.0,ic50,Curated from the literature by BindingDB,Furosemide +ABL1,1000.0,ic50,ChEMBL,Crizotinib +AKT2,10000.0,ic50,ChEMBL,Crizotinib +ALK,59.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Crizotinib +AXL,197.0,ic50,ChEMBL,Crizotinib +BTK,10000.0,ic50,ChEMBL,Crizotinib +CDK7,10000.0,ic50,ChEMBL,Crizotinib +CSF1R,10000.0,ic50,ChEMBL,Crizotinib +EGFR,6750.0,ic50,ChEMBL,Crizotinib +EPHA2,1000.0,ic50,ChEMBL,Crizotinib +ERBB2,1000.0,ic50,ChEMBL,Crizotinib +FGFR1,1000.0,ic50,ChEMBL,Crizotinib +FGFR3,10000.0,ic50,ChEMBL,Crizotinib +FLT1,1000.0,ic50,ChEMBL,Crizotinib +FLT3,1000.0,ic50,ChEMBL,Crizotinib +IGF1R,1000.0,ic50,ChEMBL,Crizotinib +INSR,650.0,ic50,ChEMBL,Crizotinib +JAK2,27.0,ic50,ChEMBL,Crizotinib +JAK3,1360.0,ic50,ChEMBL,Crizotinib +KDR,5500.0,ic50,ChEMBL,Crizotinib +LCK,2741.0,ic50,ChEMBL,Crizotinib +MET,2.9,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Crizotinib +NTRK1,9.3,ic50,"ChEMBL, US Patent",Crizotinib +NTRK2,200.5,ic50,ChEMBL,Crizotinib +PDGFRB,5500.0,ic50,ChEMBL,Crizotinib +RET,10000.0,ic50,ChEMBL,Crizotinib +ROS1,23.65,ic50,ChEMBL,Crizotinib +RPS6KB1,10000.0,ic50,ChEMBL,Crizotinib +SRC,5500.0,ic50,ChEMBL,Crizotinib +TEK,226.5,ic50,ChEMBL,Crizotinib +ABCC4,133000.0,ic50,ChEMBL,Duloxetine +CACNA1C,25119.0,ic50,ChEMBL,Duloxetine +DAO,5469.0,ic50,US Patent,Duloxetine +KCND3,100000.0,ic50,ChEMBL,Duloxetine +SCN5A,11896.0,ic50,ChEMBL,Duloxetine +SLC6A2,6.95,ic50,ChEMBL,Duloxetine +SLC6A3,870.0,ic50,ChEMBL,Duloxetine +SLC6A4,6.0,ic50,ChEMBL,Duloxetine +EGFR,1600.0,ic50,ChEMBL,BMS-536924 +ERBB2,17100.0,ic50,ChEMBL,BMS-536924 +IGF1R,100.0,ic50,"Curated from the literature by BindingDB, ChEMBL",BMS-536924 +INSR,73.0,ic50,ChEMBL,BMS-536924 +KDR,1400.0,ic50,ChEMBL,BMS-536924 +LCK,341.0,ic50,ChEMBL,BMS-536924 +MAP2K1,182.0,ic50,ChEMBL,BMS-536924 +MET,4870.0,ic50,ChEMBL,BMS-536924 +ACHE,2476100.0,ic50,ChEMBL,Hesperetin +DPP4,280.0,ic50,ChEMBL,Hesperetin +GSK3B,26900.0,ic50,ChEMBL,Hesperetin +MAPK14,54600.0,ic50,Curated from the literature by BindingDB,Hesperetin +ABCC4,20800.0,ic50,ChEMBL,Quercetin +ABCG2,3589.0,"ec50, ic50",ChEMBL,Quercetin +ACHE,72830.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +AKR1B1,2875.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +AKT1,5390.0,ic50,ChEMBL,Quercetin +ALK,3320.0,ic50,ChEMBL,Quercetin +ALOX5,3670.0,"ec50, ic50",ChEMBL,Quercetin +AURKB,2435.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +AVPR2,15200.0,ic50,ChEMBL,Quercetin +AXL,960.0,ic50,ChEMBL,Quercetin +BCHE,420760.0,ic50,ChEMBL,Quercetin +CALM1,12970.0,ic50,ChEMBL,Quercetin +CAMK2B,3000.0,ic50,ChEMBL,Quercetin +CDK2,40000.0,ic50,ChEMBL,Quercetin +CDK4,61000.0,ic50,ChEMBL,Quercetin +CDK6,25000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +CTSL,59642.0,ic50,PubChem,Quercetin +CYP19A1,6006.0,ic50,ChEMBL,Quercetin +DPP4,66460.0,ic50,ChEMBL,Quercetin +EGFR,14900.0,ic50,ChEMBL,Quercetin +F2,15750.0,ic50,ChEMBL,Quercetin +FLT3,590.0,ic50,ChEMBL,Quercetin +G6PD,31020.0,ic50,ChEMBL,Quercetin +GSK3B,6030.0,"ec50, ic50","PubChem, ChEMBL",Quercetin +HTR1A,100000.0,ec50,ChEMBL,Quercetin +IGF1R,300.0,ic50,ChEMBL,Quercetin +KDR,1660.0,ic50,ChEMBL,Quercetin +LCK,72500.0,ic50,ChEMBL,Quercetin +MAOA,2800.0,ic50,ChEMBL,Quercetin +MAOB,64330.0,ic50,ChEMBL,Quercetin +MAPK14,3450.0,ic50,Curated from the literature by BindingDB,Quercetin +MET,580.0,ic50,ChEMBL,Quercetin +MGAM,10800.0,ic50,ChEMBL,Quercetin +MMP2,6680.0,ic50,ChEMBL,Quercetin +MPO,1210.0,ic50,ChEMBL,Quercetin +OXTR,29913.0,ec50,PubChem,Quercetin +PIK3CG,8795.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +PIK3R1,3800.0,ic50,ChEMBL,Quercetin +PIM1,1096.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +PLK1,34875.0,ic50,ChEMBL,Quercetin +PPARG,26000.0,ic50,ChEMBL,Quercetin +PRSS1,19000.0,ic50,ChEMBL,Quercetin +PSMB5,2750.0,ic50,ChEMBL,Quercetin +PTGS2,28600.0,ic50,ChEMBL,Quercetin +PTPN1,32120.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Quercetin +RET,78100.0,ic50,ChEMBL,Quercetin +SRC,15000.0,ic50,ChEMBL,Quercetin +SYK,27500.0,"ec50, ic50",ChEMBL,Quercetin +TOP2A,22800.0,ic50,ChEMBL,Quercetin +TYR,44380.0,ic50,ChEMBL,Quercetin +XDH,3250.0,ic50,"ChEMBL, US Patent",Quercetin +ABCC1,3000.0,ic50,ChEMBL,Diosmetin +AURKB,3860.0,ic50,Curated from the literature by BindingDB,Diosmetin +MAPK14,23200.0,ic50,Curated from the literature by BindingDB,Diosmetin +ABCC1,1.9,ic50,ChEMBL,Mitoxantrone +ABCG2,904.0,ic50,ChEMBL,Mitoxantrone +APEX1,2000.0,ic50,ChEMBL,Mitoxantrone +BTK,1000.0,ic50,ChEMBL,Mitoxantrone +CACNA1C,22500.0,ic50,ChEMBL,Mitoxantrone +CFTR,50000.0,ec50,PubChem,Mitoxantrone +PIM1,51.0,ic50,ChEMBL,Mitoxantrone +TOP2A,5300.0,ic50,"Guide to Pharmacology, ChEMBL",Mitoxantrone +APH1A,2.75,ic50,ChEMBL,YO-01027 +FGFR1,1.15,ic50,ChEMBL,AZD4547 +FGFR2,2.85,ic50,"Guide to Pharmacology, ChEMBL",AZD4547 +FGFR3,5.0,ic50,"Guide to Pharmacology, ChEMBL",AZD4547 +FGFR4,165.0,ic50,"Guide to Pharmacology, ChEMBL",AZD4547 +IGF1R,581.0,ic50,Guide to Pharmacology,AZD4547 +KDR,28.5,ic50,"Guide to Pharmacology, ChEMBL",AZD4547 +ABCC4,34100.0,ic50,ChEMBL,Losartan +ABCG2,35000.0,ic50,ChEMBL,Losartan +ACE,19.0,ic50,ChEMBL,Losartan +AGTR1,39.5,ic50,ChEMBL,Losartan +MME,10000.0,ic50,ChEMBL,Losartan +PDE3A,13000.0,ic50,ChEMBL,Losartan +PDE4B,26000.0,ic50,ChEMBL,Losartan +TBXA2R,20000.0,ic50,ChEMBL,Losartan +ADRB1,37.0,ic50,ChEMBL,Betaxolol +ADRB2,657.0,ic50,ChEMBL,Betaxolol +ABL1,160.0,ic50,"Curated from the literature by BindingDB, ChEMBL",VX-680 +AURKA,21.5,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",VX-680 +AURKB,30.0,ic50,"Curated from the literature by BindingDB, ChEMBL",VX-680 +CDK2,10000.0,ic50,Curated from the literature by BindingDB,VX-680 +FLT3,30.0,ic50,ChEMBL,VX-680 +IGF1R,2750.0,ic50,ChEMBL,VX-680 +PLK1,10000.0,ic50,Curated from the literature by BindingDB,VX-680 +RIPK1,208.0,ic50,ChEMBL,VX-680 +HTR1A,200.0,ec50,ChEMBL,Vortioxetine +HTR1B,120.0,ec50,ChEMBL,Vortioxetine +HTR3A,12.0,"ec50, ic50",ChEMBL,Vortioxetine +PTGS1,5.195,ic50,ChEMBL,Vortioxetine +PTGS2,3.105,ic50,ChEMBL,Vortioxetine +SLC6A4,5.4,ic50,ChEMBL,Vortioxetine +ABCC4,23400.0,ic50,ChEMBL,Sildenafil +CACNA1C,100000.0,ic50,ChEMBL,Sildenafil +KCND3,501187.0,ic50,ChEMBL,Sildenafil +PDE10A,6100.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Sildenafil +PDE1B,400.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Sildenafil +PDE3A,20300.0,ic50,ChEMBL,Sildenafil +PDE3B,15000.0,ic50,Curated from the literature by BindingDB,Sildenafil +PDE4A,5000.0,ic50,ChEMBL,Sildenafil +PDE4B,10000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Sildenafil +PDE4D,17000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Sildenafil +PDE5A,4.9,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL, US Patent",Sildenafil +SCN5A,880056.0,ic50,ChEMBL,Sildenafil +ABCG2,70.0,ic50,ChEMBL,Tivozanib +EGFR,123.64,ic50,Curated from the literature by BindingDB,Tivozanib +FLT1,6.26,ic50,"Guide to Pharmacology, ChEMBL",Tivozanib +FLT4,1.67,ic50,"Guide to Pharmacology, ChEMBL",Tivozanib +KDR,2.25,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Tivozanib +PDGFRB,42.39,ic50,Curated from the literature by BindingDB,Tivozanib +ABCC4,133000.0,ic50,ChEMBL,Imatinib +ABCG2,3545.0,ic50,ChEMBL,Imatinib +ABL1,309.5,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Imatinib +ALK,65000.0,ic50,ChEMBL,Imatinib +AURKA,30000.0,ic50,Curated from the literature by BindingDB,Imatinib +AURKB,30000.0,ic50,Curated from the literature by BindingDB,Imatinib +BRAF,100000.0,ic50,ChEMBL,Imatinib +CDK2,55000.0,ic50,ChEMBL,Imatinib +CSF1R,960.0,ic50,ChEMBL,Imatinib +DDR1,337.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Imatinib +EGFR,50000.055,ic50,ChEMBL,Imatinib +ERBB2,0.06,ic50,ChEMBL,Imatinib +FLT3,15065.5,ic50,ChEMBL,Imatinib +HDAC1,100000.0,ic50,ChEMBL,Imatinib +HDAC6,100000.0,ic50,ChEMBL,Imatinib +KDR,25800.0,ic50,ChEMBL,Imatinib +KIT,160.5,"ec50, ic50","ChEMBL, US Patent",Imatinib +LCK,160.0,ic50,ChEMBL,Imatinib +LYN,220.0,ic50,ChEMBL,Imatinib +MAPK14,70000.0,ic50,ChEMBL,Imatinib +PDGFRB,313.0,ic50,ChEMBL,Imatinib +PRKCA,100000.0,ic50,ChEMBL,Imatinib +SRC,100000.0,ic50,ChEMBL,Imatinib +SYK,5000.0,ic50,ChEMBL,Imatinib +ABCG2,2500.0,ic50,ChEMBL,Nilotinib +ABL1,30.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Nilotinib +CACNA1C,199526.0,ic50,ChEMBL,Nilotinib +CSF1R,677.0,ic50,ChEMBL,Nilotinib +DDR1,43.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Nilotinib +EPHA2,33.0,ic50,Curated from the literature by BindingDB,Nilotinib +FLT3,9548.0,ic50,ChEMBL,Nilotinib +KCND3,3162278.0,ic50,ChEMBL,Nilotinib +KIT,158.0,ic50,ChEMBL,Nilotinib +LCK,108.1,ic50,ChEMBL,Nilotinib +LYN,1281.0,ic50,ChEMBL,Nilotinib +MAPK14,4600.0,ec50,ChEMBL,Nilotinib +PDGFRB,60.0,ic50,ChEMBL,Nilotinib +RAF1,1100.0,ic50,ChEMBL,Nilotinib +SCN5A,3005936.0,ic50,ChEMBL,Nilotinib +SRC,1300.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Nilotinib +ALK,290.0,ic50,ChEMBL,BI 2536 +BRD4,167.0,ic50,ChEMBL,BI 2536 +PLK1,6.199999999999999,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",BI 2536 +ADRA2A,21.0,"ec50, ic50",ChEMBL,Clonidine +ADRA2B,670.5,ec50,ChEMBL,Clonidine +ADRA2C,56.5,ec50,ChEMBL,Clonidine +NISCH,366.2,ic50,ChEMBL,Clonidine +SLC6A2,20000.0,ic50,ChEMBL,Clonidine +ABCC4,133000.0,ic50,ChEMBL,Haloperidol +ADRA1A,20.0,ic50,ChEMBL,Haloperidol +CACNA1C,1500.0,ic50,ChEMBL,Haloperidol +CHRM1,5500.0,ic50,ChEMBL,Haloperidol +DRD2,4.0,ic50,ChEMBL,Haloperidol +DRD3,1.875,ic50,ChEMBL,Haloperidol +DRD4,6.0,"ec50, ic50",ChEMBL,Haloperidol +HTR1A,1500.0,ic50,ChEMBL,Haloperidol +HTR1B,10000.0,ic50,ChEMBL,Haloperidol +HTR2A,288.0,ic50,ChEMBL,Haloperidol +HTR2C,10000.0,ic50,ChEMBL,Haloperidol +KCNK2,5500.0,ic50,ChEMBL,Haloperidol +OPRM1,10000.0,ec50,ChEMBL,Haloperidol +SCN1A,1200.0,ic50,ChEMBL,Haloperidol +SIGMAR1,8.0,ic50,ChEMBL,Haloperidol +ABCC4,133000.0,ic50,ChEMBL,Leflunomide +DHODH,10000.0,ic50,ChEMBL,Leflunomide +F10,4610.0,ic50,ChEMBL,Gabexate +F2,687.0,ic50,ChEMBL,Gabexate +HPN,383.0,ic50,ChEMBL,Gabexate +PLG,1550.0,ic50,ChEMBL,Gabexate +ABCC4,133000.0,ic50,ChEMBL,Valsartan +AGTR1,2.7,ic50,"Guide to Pharmacology, ChEMBL",Valsartan +AGTR1,11.0,ic50,ChEMBL,Candesartan +S1PR1,840.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Fingolimod +ABCC4,133000.0,ic50,ChEMBL,Glipizide +TACR1,1.2000000476837158,ic50,Guide to Pharmacology,Fosaprepitant +ALK,3180.0,ic50,ChEMBL,Foretinib +AXL,14.0,ic50,ChEMBL,Foretinib +EGFR,3010.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Foretinib +EPHA2,1.9,ic50,Curated from the literature by BindingDB,Foretinib +FLT1,6.8,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Foretinib +FLT3,5.4,ic50,"Curated from the literature by BindingDB, ChEMBL",Foretinib +FLT4,2.799999976158142,ic50,"Guide to Pharmacology, ChEMBL",Foretinib +KDR,4.8,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Foretinib +KIT,6.7,ic50,"Curated from the literature by BindingDB, ChEMBL",Foretinib +MET,2.1,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Foretinib +NTRK1,3.0,ic50,ChEMBL,Foretinib +PDGFRB,9.6,ic50,ChEMBL,Foretinib +ROS1,10.0,ic50,ChEMBL,Foretinib +TEK,1.1,ic50,ChEMBL,Foretinib +ABCC4,133000.0,ic50,ChEMBL,Posaconazole +ABCG2,6000.0,ic50,ChEMBL,Posaconazole +CYP11B1,310.0,ic50,ChEMBL,Posaconazole +CYP11B2,21.0,ic50,ChEMBL,Posaconazole +CYP17A1,921.0,ic50,ChEMBL,Posaconazole +CYP19A1,8400.0,ic50,ChEMBL,Posaconazole +BRD4,570.0,ic50,"ChEMBL, US Patent",TG101348 +FLT3,20.0,ic50,ChEMBL,TG101348 +JAK2,3.03,ic50,"Guide to Pharmacology, ChEMBL, US Patent",TG101348 +JAK3,1000.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",TG101348 +RET,32.5,ic50,ChEMBL,TG101348 +F2,2.6,ic50,ChEMBL,Dabigatran etexilate +ABCC4,133000.0,ic50,ChEMBL,Sotalol +ADRB1,8900.0,ic50,ChEMBL,Sotalol +CACNA1C,608150.0,ic50,ChEMBL,Sotalol +ABCC4,133000.0,ic50,ChEMBL,Fluoxetine +ACHE,5065.0,ic50,ChEMBL,Fluoxetine +HTR2A,710.0,ic50,ChEMBL,Fluoxetine +HTR2C,160.0,ic50,ChEMBL,Fluoxetine +KCNK2,16500.0,ic50,ChEMBL,Fluoxetine +SIGMAR1,851.0,ic50,ChEMBL,Fluoxetine +SLC6A2,2000.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB, US Patent",Fluoxetine +SLC6A3,14200.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB, US Patent",Fluoxetine +SLC6A4,9.4,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB, US Patent",Fluoxetine +ABCC4,133000.0,ic50,ChEMBL,Celecoxib +ALOX5,8435.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Celecoxib +CA1,50000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Celecoxib +CA2,21.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Celecoxib +CA4,290.0,ic50,ChEMBL,Celecoxib +CA9,16.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Celecoxib +HDAC1,1411.0,ic50,ChEMBL,Celecoxib +HDAC6,643.0,ic50,ChEMBL,Celecoxib +MAPK14,810.0,ic50,ChEMBL,Celecoxib +PDE5A,37000.0,ic50,"ChEMBL, US Patent",Celecoxib +PTGS1,14200.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Celecoxib +PTGS2,110.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Celecoxib +TRPV1,10000.0,ic50,ChEMBL,Celecoxib +ABCG2,3100.0,ic50,ChEMBL,Sorafenib +ABL1,80.0,ic50,ChEMBL,Sorafenib +AKT1,10000.0,ic50,ChEMBL,Sorafenib +AURKA,3800.0,ic50,ChEMBL,Sorafenib +AURKB,1800.0,ic50,ChEMBL,Sorafenib +BRAF,39.5,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Sorafenib +CDK2,150000.0,ic50,Curated from the literature by BindingDB,Sorafenib +CDK4,3000.0,ic50,ChEMBL,Sorafenib +CDK6,130.0,ic50,ChEMBL,Sorafenib +CSF1R,58.0,ic50,ChEMBL,Sorafenib +CYP19A1,58.0,ic50,Curated from the literature by BindingDB,Sorafenib +EGFR,58.0,ic50,"ChEMBL, US Patent",Sorafenib +ERBB2,130.0,ic50,"ChEMBL, US Patent",Sorafenib +FGFR1,580.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Sorafenib +FGFR2,10.0,ic50,US Patent,Sorafenib +FLT1,31.0,ic50,"ChEMBL, US Patent",Sorafenib +FLT3,33.0,ic50,"Guide to Pharmacology, ChEMBL",Sorafenib +FLT4,20.0,ic50,"ChEMBL, US Patent",Sorafenib +GSK3B,8300.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Sorafenib +KDR,34.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Sorafenib +KIT,68.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Sorafenib +LCK,60.0,ic50,ChEMBL,Sorafenib +MAP2K1,3300.0,ic50,ChEMBL,Sorafenib +MAPK1,110.0,ic50,ChEMBL,Sorafenib +MAPK14,84.4,ic50,ChEMBL,Sorafenib +MAPK3,18.0,ic50,ChEMBL,Sorafenib +MET,5750.0,ic50,ChEMBL,Sorafenib +PDGFRB,57.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Sorafenib +PLK1,10000.0,ic50,ChEMBL,Sorafenib +RAF1,7.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Sorafenib +RET,10.5,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Sorafenib +RIPK1,1500.0,ic50,ChEMBL,Sorafenib +TEK,0.83,ic50,ChEMBL,Sorafenib +ABCC4,49500.0,ic50,ChEMBL,Pioglitazone +MAOB,298.0,ic50,ChEMBL,Pioglitazone +PPARA,6700.0,ec50,ChEMBL,Pioglitazone +PPARG,787.5,"ec50, ic50","ChEMBL, US Patent",Pioglitazone +PTPN1,220000.0,ic50,ChEMBL,Pioglitazone +CDK2,273.0,ic50,"ChEMBL, US Patent",LY2835219 +CDK4,2.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",LY2835219 +CDK6,7.8,ic50,"Guide to Pharmacology, ChEMBL, US Patent",LY2835219 +CDK7,483.5,ic50,"ChEMBL, US Patent",LY2835219 +CDK9,45.75,ic50,"ChEMBL, US Patent",LY2835219 +GSK3B,64.0,ic50,ChEMBL,LY2835219 +PIM1,3.92,ic50,US Patent,LY2835219 +ABCC4,133000.0,ic50,ChEMBL,Rasagiline +ACHE,50009.5,ic50,ChEMBL,Rasagiline +BCHE,52380.0,ic50,ChEMBL,Rasagiline +MAOA,1020.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Rasagiline +MAOB,25.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Rasagiline +ABCC4,133000.0,ic50,ChEMBL,Dronedarone +KCNA5,2370.0,ic50,"Guide to Pharmacology, ChEMBL",Dronedarone +HTR1D,1.6,ec50,ChEMBL,Naratriptan +ABCC4,133000.0,ic50,ChEMBL,Sumatriptan +HTR1A,501.0,"ec50, ic50",ChEMBL,Sumatriptan +HTR1B,21.5,"ec50, ic50",ChEMBL,Sumatriptan +HTR1D,14.0,"ec50, ic50",ChEMBL,Sumatriptan +HTR1F,1000.0,"ec50, ic50",ChEMBL,Sumatriptan +HTR2A,8971.64,ic50,ChEMBL,Sumatriptan +HTR2C,7921.5,ic50,ChEMBL,Sumatriptan +HTR3A,9.3,ic50,ChEMBL,Sumatriptan +PRKCA,7.0,ic50,Guide to Pharmacology,Go 6983 +PRKCB,7.0,ic50,Guide to Pharmacology,Go 6983 +ESR1,50000.0,ic50,PubChem,Nabumetone +ABCC4,133000.0,ic50,ChEMBL,Ondansetron +HTR3A,0.09,ic50,ChEMBL,Ondansetron +CACNA1C,1584893.0,ic50,ChEMBL,Darifenacin +CHRM3,32.0,ec50,ChEMBL,Darifenacin +KCND3,12589.0,ic50,ChEMBL,Darifenacin +SCN5A,1585.0,ic50,ChEMBL,Darifenacin +TGFBR1,88.0,ic50,ChEMBL,SB525334 +ABCC1,8000.0,ic50,ChEMBL,Daunorubicin +HDAC1,47.0,ic50,ChEMBL,Daunorubicin +HDAC6,20.0,ic50,ChEMBL,Daunorubicin +HDAC8,220.0,ic50,ChEMBL,Daunorubicin +HSP90AA1,14721.85,ic50,PubChem,Daunorubicin +MMP2,1900.0,ic50,ChEMBL,Daunorubicin +TTR,100000.0,ic50,ChEMBL,Daunorubicin +SLC6A4,1.1200000047683716,ic50,Guide to Pharmacology,Dapoxetine +ACHE,3120.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Rivastigmine +BCHE,375.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Rivastigmine +MAOB,100000.0,ic50,ChEMBL,Rivastigmine +SLC6A4,1000.0,ic50,ChEMBL,Rivastigmine +ADRA1A,56.0,ec50,ChEMBL,Phenylephrine +ADRA1B,3.3800000000000003,ec50,ChEMBL,Phenylephrine +ADRB1,6000.0,ec50,ChEMBL,Phenylephrine +ABCG2,170.0,"ec50, ic50",ChEMBL,Erlotinib +BRAF,60.0,ic50,ChEMBL,Erlotinib +CDK2,1140.0,ic50,ChEMBL,Erlotinib +EGFR,37.0,ic50,"WIPO, Curated from the literature by BindingDB, Guide to Pharmacology, ChEMBL, US Patent",Erlotinib +ERBB2,389.5,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Erlotinib +FLT1,250.0,ic50,ChEMBL,Erlotinib +IGF1R,20000.0,ic50,ChEMBL,Erlotinib +INSR,21250.0,ic50,ChEMBL,Erlotinib +JAK2,20000.0,ic50,ChEMBL,Erlotinib +KDR,820.0,ic50,"ChEMBL, US Patent",Erlotinib +MET,12500.0,ic50,ChEMBL,Erlotinib +PDGFRB,21100.0,ic50,ChEMBL,Erlotinib +PTGS2,10000.0,ic50,ChEMBL,Erlotinib +CHEK1,6.945,"ec50, ic50","Guide to Pharmacology, ChEMBL",AZD7762 +CHEK2,10.0,ic50,"Guide to Pharmacology, ChEMBL",AZD7762 +ABCC4,133000.0,ic50,ChEMBL,Quinapril +ACE,8.3,ic50,ChEMBL,Quinapril +ABCC4,133000.0,ic50,ChEMBL,Enalapril +ACE,1200.0,ic50,"Guide to Pharmacology, ChEMBL",Enalapril +MAOA,45000.0,ic50,ChEMBL,Safinamide +MAOB,23.07,"ec50, ic50","Guide to Pharmacology, ChEMBL",Safinamide +JAK2,1.8,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CEP-33779 +JAK3,150.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CEP-33779 +ABCC4,133000.0,ic50,ChEMBL,Clopidogrel +P2RY12,2400.0,ic50,ChEMBL,Clopidogrel +ACHE,2110000.0,ic50,ChEMBL,Gallamine +CHRM1,171890.03999999998,ec50,ChEMBL,Gallamine +CHRM2,776.0,ic50,ChEMBL,Gallamine +CHRNA1,1000.0,ic50,Guide to Pharmacology,Gallamine +ACVR1B,138.5,ic50,"Guide to Pharmacology, ChEMBL",LY2157299 +KDR,442.0,ic50,ChEMBL,LY2157299 +MAPK14,490.0,ic50,ChEMBL,LY2157299 +TGFBR1,109.5,ic50,"Guide to Pharmacology, ChEMBL",LY2157299 +TGFBR2,754.0,ic50,"Guide to Pharmacology, ChEMBL",LY2157299 +ABCC4,21000.0,ic50,ChEMBL,Rosiglitazone +MAOB,832.0,ic50,ChEMBL,Rosiglitazone +PPARA,3390.0,ec50,ChEMBL,Rosiglitazone +PPARG,107.5,"ec50, ic50","ChEMBL, US Patent",Rosiglitazone +PTPN1,400000.0,ic50,ChEMBL,Rosiglitazone +ABCC4,133000.0,ic50,ChEMBL,Oxybutynin +AKT1,7.25,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",MK-2206 +AKT2,12.0,ic50,"Guide to Pharmacology, ChEMBL",MK-2206 +AKT3,65.0,ic50,"Guide to Pharmacology, ChEMBL",MK-2206 +KDR,10.0,ic50,"Curated from the literature by BindingDB, ChEMBL",MGCD-265 +MET,29.0,ic50,"Curated from the literature by BindingDB, ChEMBL",MGCD-265 +ABCC4,133000.0,ic50,ChEMBL,Ziprasidone +ADRA1A,11.0,ic50,ChEMBL,Ziprasidone +DRD2,5.0,ic50,ChEMBL,Ziprasidone +HTR2A,0.42,ic50,ChEMBL,Ziprasidone +ABCC4,133000.0,ic50,ChEMBL,Dexlansoprazole +HTR1A,41.0,"ec50, ic50",ChEMBL,Buspirone +HTR1B,26000.0,ic50,ChEMBL,Buspirone +SIGMAR1,149.5,ic50,ChEMBL,Buspirone +ABCC1,70000.0,ic50,ChEMBL,Vincristine +ABCC4,133000.0,ic50,ChEMBL,Vincristine +HDAC1,52.5,"ec50, ic50","Guide to Pharmacology, ChEMBL",Givinostat +HDAC2,293.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Givinostat +HDAC3,78.5,"ec50, ic50","Guide to Pharmacology, ChEMBL",Givinostat +HDAC6,35.5,"ec50, ic50","Guide to Pharmacology, ChEMBL",Givinostat +HDAC8,837.0,ic50,ChEMBL,Givinostat +ABCC4,133000.0,ic50,ChEMBL,Quinine +CFTR,50000.0,ec50,PubChem,Quinine +KCNK2,3850.0,ic50,Curated from the literature by BindingDB,Quinine +SCN1A,4400.0,ic50,ChEMBL,Quinine +EDNRA,0.5,ic50,"Guide to Pharmacology, ChEMBL",Macitentan +EDNRB,391.0,ic50,"Guide to Pharmacology, ChEMBL",Macitentan +CDK2,47.0,ic50,"Curated from the literature by BindingDB, ChEMBL",SNS-032 +CDK4,497.0,ic50,ChEMBL,SNS-032 +CDK7,62.0,ic50,ChEMBL,SNS-032 +CDK9,40.0,ic50,ChEMBL,SNS-032 +BRAF,100.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Vemurafenib +CHRM1,1195.0,ec50,US Patent,Vemurafenib +CHRM2,1600.0,ec50,US Patent,Vemurafenib +CHRM3,4000.0,ec50,US Patent,Vemurafenib +CSF1R,1000.0,ic50,US Patent,Vemurafenib +DDR1,1000.0,ic50,US Patent,Vemurafenib +EGFR,5024.0,ic50,"ChEMBL, US Patent",Vemurafenib +KDR,360.0,ic50,ChEMBL,Vemurafenib +RAF1,135.0,ic50,"ChEMBL, US Patent",Vemurafenib +AURKA,145.0,ic50,Guide to Pharmacology,PF-562271 +FLT3,97.0,ic50,Guide to Pharmacology,PF-562271 +ADRA2A,3.55,"ec50, ic50",ChEMBL,Brimonidine +ADRA2C,6.45,ec50,ChEMBL,Brimonidine +ALOX5,10000.0,ic50,ChEMBL,Idebenone +CHEK1,0.31,ic50,ChEMBL,CHIR-124 +MTOR,0.34,ic50,ChEMBL,GSK2126458 +PIK3CA,0.63,ic50,ChEMBL,GSK2126458 +PIK3CD,0.78,ic50,ChEMBL,GSK2126458 +PIK3CG,0.605,ic50,ChEMBL,GSK2126458 +PIK3R1,0.019,ic50,ChEMBL,GSK2126458 +PIM1,10000.0,ic50,ChEMBL,GSK2126458 +ABCC4,8100.0,ic50,ChEMBL,Pazopanib +ABL1,620.0,ic50,Curated from the literature by BindingDB,Pazopanib +ACHE,930.0,ic50,ChEMBL,Pazopanib +CSF1R,146.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +FGFR1,140.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +FGFR2,140.0,ic50,ChEMBL,Pazopanib +FLT1,10.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +FLT4,47.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +KDR,30.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Pazopanib +KIT,96.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +PDGFRB,84.0,ic50,"Guide to Pharmacology, ChEMBL",Pazopanib +RIPK1,873.0,ic50,ChEMBL,Pazopanib +BRAF,2.100000023841858,"ec50, ic50","Guide to Pharmacology, ChEMBL",Dabrafenib +RAF1,150.0,ic50,ChEMBL,Dabrafenib +RIPK1,53200.0,ic50,ChEMBL,Dabrafenib +TGFBR1,3700.0,ic50,ChEMBL,Dabrafenib +ALOX5,1250.0,ic50,ChEMBL,Embelin +ABCC4,16700.0,ic50,ChEMBL,Tolcapone +COMT,64.0,ic50,ChEMBL,Tolcapone +TTR,16600.0,ic50,ChEMBL,Tolcapone +KCND3,5011872.0,ic50,ChEMBL,Desvenlafaxine +SCN5A,257877.0,ic50,ChEMBL,Desvenlafaxine +SLC6A2,538.0,ic50,ChEMBL,Desvenlafaxine +SLC6A4,53.0,ic50,ChEMBL,Desvenlafaxine +ABCC4,133000.0,ic50,ChEMBL,Timolol +CTSL,10000.0,ic50,ChEMBL,Camostat +F2,16190.0,ic50,ChEMBL,Camostat +HPN,29.0,ic50,ChEMBL,Camostat +PRSS1,4.6,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Camostat +SCN1A,2900.0,ic50,ChEMBL,Oxybuprocaine +ABCC4,22000.0,ic50,ChEMBL,Bosentan +EDNRA,45.0,ic50,ChEMBL,Bosentan +EDNRB,202.0,ic50,ChEMBL,Bosentan +ESR1,1.8,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Raloxifene +ESR2,15.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Raloxifene +MAOA,200000.0,ic50,ChEMBL,Raloxifene +MAOB,200000.0,ic50,ChEMBL,Raloxifene +NR1H4,11560.0,ic50,ChEMBL,Raloxifene +PGR,100.0,ic50,ChEMBL,Raloxifene +CFTR,50000.0,ec50,PubChem,Topotecan +TOP2A,605.0,ic50,ChEMBL,Topotecan +ABCC4,133000.0,ic50,ChEMBL,Tizanidine +ABCC4,133000.0,ic50,ChEMBL,Loxapine +CHRM1,5500.0,ic50,ChEMBL,Loxapine +DRD2,54.0,ic50,ChEMBL,Loxapine +DRD3,22.0,ic50,ChEMBL,Loxapine +DRD4,14.0,ic50,ChEMBL,Loxapine +KCNK2,19850.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB",Loxapine +ROCK1,14.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",GSK429286A +ROCK2,5031.5,ic50,ChEMBL,GSK429286A +RPS6KA1,780.0,ic50,Guide to Pharmacology,GSK429286A +ABCC4,97000.0,ic50,ChEMBL,Nelfinavir +ABCG2,12500.0,ic50,ChEMBL,Nelfinavir +KCND3,5011872.0,ic50,ChEMBL,Nelfinavir +SCN5A,290310.0,ic50,ChEMBL,Nelfinavir +SCN5A,174750.0,ic50,Guide to Pharmacology,Ropivacaine +ABCC4,133000.0,ic50,ChEMBL,Venlafaxine +SLC6A2,581.0,ic50,"Guide to Pharmacology, ChEMBL",Venlafaxine +SLC6A3,8670.0,ic50,ChEMBL,Venlafaxine +SLC6A4,35.0,ic50,"Guide to Pharmacology, ChEMBL",Venlafaxine +ABCG2,59000.0,ic50,ChEMBL,Cobicistat +ABCC4,133000.0,ic50,ChEMBL,Cyclophosphamide +MAP2K1,1.0,ic50,"ChEMBL, US Patent",Trametinib +MAP2K2,1.8,ic50,"Guide to Pharmacology, ChEMBL",Trametinib +ESR1,23.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Bazedoxifene +ESR2,85.0,ic50,"Guide to Pharmacology, ChEMBL",Bazedoxifene +ADRA1A,1.1,ic50,ChEMBL,Phentolamine +ADRA1B,10.9,ic50,ChEMBL,Phentolamine +ADRA1D,12.75,ic50,ChEMBL,Phentolamine +ESR2,50000.0,ic50,PubChem,Phentolamine +HRH1,316227.77,ic50,ChEMBL,Phentolamine +HTR1A,34775.0,ic50,PubChem,Phentolamine +SCN1A,8400.0,ic50,ChEMBL,Phentolamine +SIGMAR1,550.0,ic50,ChEMBL,Phentolamine +ABCC4,133000.0,ic50,ChEMBL,Levetiracetam +CACNA1C,133519.0,ic50,ChEMBL,Vardenafil +CFTR,25070.0,"ec50, ic50",PubChem,Vardenafil +HNF4A,25077.0,ic50,PubChem,Vardenafil +KCND3,79433.0,ic50,ChEMBL,Vardenafil +PDE10A,835.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Vardenafil +PDE1B,300.0,ic50,Curated from the literature by BindingDB,Vardenafil +PDE3A,500.0,ic50,ChEMBL,Vardenafil +PDE3B,580.0,ic50,Curated from the literature by BindingDB,Vardenafil +PDE4B,2150.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Vardenafil +PDE4D,3900.0,ic50,Curated from the literature by BindingDB,Vardenafil +PDE5A,0.7,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Vardenafil +SCN5A,1355706.0,ic50,ChEMBL,Vardenafil +ABCC4,133000.0,ic50,ChEMBL,Meloxicam +G6PD,67000.0,ic50,Curated from the literature by BindingDB,Meloxicam +PGD,33500.0,ic50,Curated from the literature by BindingDB,Meloxicam +PTGS1,16700.0,ic50,"Guide to Pharmacology, ChEMBL",Meloxicam +PTGS2,490.0,ic50,"Guide to Pharmacology, ChEMBL",Meloxicam +ABCC1,8500.0,ic50,ChEMBL,Etravirine +ABCG2,6000.0,ic50,ChEMBL,Etravirine +KCND3,3162278.0,ic50,ChEMBL,Etravirine +SCN5A,2241129.5,ic50,ChEMBL,Etravirine +CACNA1C,73450.0,ic50,ChEMBL,Phenytoin +SCN1A,18500.0,ic50,ChEMBL,Phenytoin +SCN5A,74500.0,ic50,ChEMBL,Phenytoin +CA1,3040.0,ic50,ChEMBL,Sulfasalazine +CA2,4490.0,ic50,ChEMBL,Sulfasalazine +AR,50000.0,ic50,ChEMBL,Liothyronine +F2,3.7,ec50,ChEMBL,Liothyronine +MCL1,14687.40483,ic50,PubChem,Liothyronine +PPARG,5800.0,ec50,ChEMBL,Liothyronine +ABCC4,100600.0,ic50,ChEMBL,Erythromycin +CYP51A1,200000.0,ic50,ChEMBL,Erythromycin +TTR,3500.0,ic50,ChEMBL,Triclabendazole +DRD1,1630.0,ic50,ChEMBL,Rotundine +DRD2,450.0,ic50,ChEMBL,Rotundine +F3,23.0,ic50,ChEMBL,Rotundine +ABCC4,133000.0,ic50,ChEMBL,Voriconazole +CACNA1C,414200.0,ic50,ChEMBL,Voriconazole +CYP46A1,5023.5,ic50,ChEMBL,Voriconazole +ABCC4,133000.0,ic50,ChEMBL,Linezolid +CACNA1C,105400.0,ic50,ChEMBL,Linezolid +MAOA,35000.0,ic50,"Guide to Pharmacology, ChEMBL",Linezolid +MAOB,2100.0,ic50,"Guide to Pharmacology, ChEMBL",Linezolid +PTGS1,8190.0,ic50,ChEMBL,Linezolid +CFTR,49.0,ec50,ChEMBL,Ivacaftor +ABCC4,36000.0,ic50,ChEMBL,Telmisartan +ABCG2,16900.0,ic50,ChEMBL,Telmisartan +AGTR1,1.0,ic50,ChEMBL,Telmisartan +PPARA,10000.0,"ec50, ic50",ChEMBL,Telmisartan +PPARG,4300.0,"ec50, ic50",ChEMBL,Telmisartan +PTGS2,7530.0,ic50,ChEMBL,Mesalamine +ABCC4,57500.0,ic50,ChEMBL,Nalidixic acid +TOP2B,223000.0,ic50,ChEMBL,Nalidixic acid +CASP3,19700.0,ic50,PubChem,Ipriflavone +MIF,255000.0,ic50,ChEMBL,Ipriflavone +ABCG2,104.0,ec50,ChEMBL,OSI-906 +EGFR,11250.0,ic50,ChEMBL,OSI-906 +ERBB2,10000.0,ic50,ChEMBL,OSI-906 +IGF1R,18.0,ic50,"Guide to Pharmacology, ChEMBL",OSI-906 +INSR,54.5,ic50,"Guide to Pharmacology, ChEMBL",OSI-906 +MET,12500.0,ic50,ChEMBL,OSI-906 +ABCC4,133000.0,ic50,ChEMBL,Aripiprazole +ADRA1A,170.0,ic50,ChEMBL,Aripiprazole +CHRM3,100000.0,ic50,ChEMBL,Aripiprazole +DRD2,17.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Aripiprazole +DRD3,19.5,ec50,ChEMBL,Aripiprazole +HRH1,420.0,ic50,ChEMBL,Aripiprazole +HTR1A,367.5,ec50,"ChEMBL, US Patent",Aripiprazole +HTR2A,2790.0,ic50,"ChEMBL, US Patent",Aripiprazole +HTR2C,1380.0,ic50,ChEMBL,Aripiprazole +ABCC1,12300.0,ic50,ChEMBL,Indomethacin +ABCC4,5800.0,ic50,ChEMBL,Indomethacin +AKR1B1,6000.0,ic50,ChEMBL,Indomethacin +AKR1C3,4100.0,ic50,ChEMBL,Indomethacin +ALOX5,7000.0,ic50,ChEMBL,Indomethacin +AR,0.14,ec50,ChEMBL,Indomethacin +CXCL8,50.0,ic50,ChEMBL,Indomethacin +EGFR,10000.0,ic50,ChEMBL,Indomethacin +PPARG,50000.0,ec50,ChEMBL,Indomethacin +PTGDR2,389.0,ec50,ChEMBL,Indomethacin +PTGS1,130.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Indomethacin +PTGS2,825.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Indomethacin +TBXAS1,50050.0,ic50,ChEMBL,Indomethacin +BTK,5830.0,ic50,ChEMBL,PD168393 +EGFR,2.35,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",PD168393 +ERBB2,24.0,ic50,"Curated from the literature by BindingDB, ChEMBL",PD168393 +ITK,30000.0,ic50,ChEMBL,PD168393 +JAK3,6570.0,ic50,ChEMBL,PD168393 +SRC,27000.0,ic50,ChEMBL,PD168393 +ABCC4,133000.0,ic50,ChEMBL,Flumazenil +GSK3B,31.0,ic50,ChEMBL,AZD1080 +PARP1,1.75,"ec50, ic50",ChEMBL,BMN 673 +PARP2,0.8,ic50,ChEMBL,BMN 673 +CHEK1,5.0,ic50,ChEMBL,PF-477736 +CSF1R,10.0,ic50,ChEMBL,PF-477736 +PPARA,46580.0,ec50,"Curated from the literature by BindingDB, ChEMBL",Bezafibrate +PPARG,65180.0,ec50,ChEMBL,Bezafibrate +ABCC4,133000.0,ic50,ChEMBL,Fenofibrate +ABCG2,5100.0,ic50,ChEMBL,Fenofibrate +PPARA,30000.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Fenofibrate +PPARG,5000.0,"ec50, ic50",ChEMBL,Fenofibrate +ALOX5,50.0,ic50,ChEMBL,SB202190 +BRD4,2950.0,ic50,ChEMBL,SB202190 +JAK2,100000.0,ic50,ChEMBL,SB202190 +JAK3,100000.0,ic50,ChEMBL,SB202190 +MAPK11,66.55,ic50,ChEMBL,SB202190 +MAPK14,26.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",SB202190 +TYR,30.0,ic50,ChEMBL,SB202190 +AURKA,10000.0,ic50,ChEMBL,Quizartinib +CDK2,20000.0,ic50,ChEMBL,Quizartinib +FLT1,10000.0,ic50,ChEMBL,Quizartinib +FLT3,12.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Quizartinib +FLT4,4900.0,ic50,ChEMBL,Quizartinib +KDR,5215.0,ic50,ChEMBL,Quizartinib +LCK,57.8,ic50,US Patent,Quizartinib +PDGFRB,37.8,ic50,US Patent,Quizartinib +RET,13.8,ic50,US Patent,Quizartinib +ABCC4,133000.0,ic50,ChEMBL,Dofetilide +CACNA1C,109244.5,ic50,ChEMBL,Dofetilide +SCN5A,316228.0,ic50,ChEMBL,Dofetilide +PPARA,52500.0,ec50,"Curated from the literature by BindingDB, ChEMBL",Clofibric acid +PPARG,304500.0,ec50,ChEMBL,Clofibric acid +ABCC4,133000.0,ic50,ChEMBL,Chlorpropamide +CYP51A1,200000.0,ic50,ChEMBL,Chlorpropamide +ABCC4,64000.0,ic50,ChEMBL,Glimepiride +AKR1C3,850.0,ic50,ChEMBL,Glimepiride +ABCC4,133000.0,ic50,ChEMBL,Gliclazide +AKR1C3,19620.0,ic50,ChEMBL,Gliclazide +EPHA2,13.0,ic50,Curated from the literature by BindingDB,Golvatinib +KDR,16.0,ic50,"Guide to Pharmacology, ChEMBL",Golvatinib +MET,14.0,ic50,"Guide to Pharmacology, ChEMBL",Golvatinib +MAP2K1,7.0,ic50,US Patent,AZD8330 +EGFR,5.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Icotinib +ABCC4,133000.0,ic50,ChEMBL,Zolmitriptan +HTR1B,11.1,"ec50, ic50",ChEMBL,Zolmitriptan +HTR1D,2.8,ic50,ChEMBL,Zolmitriptan +ABL1,41000.0,ic50,ChEMBL,BIRB 796 +ACVR1B,44000.0,ic50,ChEMBL,BIRB 796 +AKT1,30000.0,ic50,ChEMBL,BIRB 796 +AKT2,30000.0,ic50,ChEMBL,BIRB 796 +AKT3,30000.0,ic50,ChEMBL,BIRB 796 +ALK,30000.0,ic50,ChEMBL,BIRB 796 +AURKA,30000.0,ic50,ChEMBL,BIRB 796 +AXL,30000.0,ic50,ChEMBL,BIRB 796 +BRAF,83.4,ic50,ChEMBL,BIRB 796 +BTK,30000.0,ic50,ChEMBL,BIRB 796 +CAMK2B,40000.0,ic50,ChEMBL,BIRB 796 +CAMK2D,30000.0,ic50,ChEMBL,BIRB 796 +CDK2,30000.0,ic50,ChEMBL,BIRB 796 +CHEK1,30000.0,ic50,ChEMBL,BIRB 796 +CHEK2,19000.0,ic50,ChEMBL,BIRB 796 +CSF1R,30000.0,ic50,ChEMBL,BIRB 796 +DDR1,1000.0,ic50,ChEMBL,BIRB 796 +EGFR,11900.0,ic50,ChEMBL,BIRB 796 +EPHA2,160.0,ic50,ChEMBL,BIRB 796 +ERBB2,20000.0,ic50,ChEMBL,BIRB 796 +FGFR1,15000.0,ic50,ChEMBL,BIRB 796 +FGFR2,24000.0,ic50,ChEMBL,BIRB 796 +FGFR3,30000.0,ic50,ChEMBL,BIRB 796 +FGFR4,7000.0,ic50,ChEMBL,BIRB 796 +FLT1,625.0,ic50,ChEMBL,BIRB 796 +FLT3,30000.0,ic50,ChEMBL,BIRB 796 +FLT4,270.0,ic50,ChEMBL,BIRB 796 +FRK,1000.0,ic50,ChEMBL,BIRB 796 +GSK3B,37000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",BIRB 796 +HCK,1894.0,ic50,"ChEMBL, US Patent",BIRB 796 +HSPB1,58.0,ic50,ChEMBL,BIRB 796 +IGF1R,30000.0,ic50,ChEMBL,BIRB 796 +IKBKB,25000.0,ic50,ChEMBL,BIRB 796 +INSR,30000.0,ic50,ChEMBL,BIRB 796 +JAK2,30000.0,ic50,ChEMBL,BIRB 796 +JAK3,30000.0,ic50,ChEMBL,BIRB 796 +KDR,340.0,ic50,ChEMBL,BIRB 796 +KIT,1000.0,ic50,ChEMBL,BIRB 796 +LCK,20000.0,ic50,ChEMBL,BIRB 796 +LYN,960.0,ic50,ChEMBL,BIRB 796 +MAPK1,9200.0,ic50,ChEMBL,BIRB 796 +MAPK11,503.5,ic50,"Guide to Pharmacology, ChEMBL",BIRB 796 +MAPK13,500.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",BIRB 796 +MAPK14,12.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",BIRB 796 +MAPK3,25000.0,ic50,ChEMBL,BIRB 796 +MAPKAPK5,30000.0,ic50,ChEMBL,BIRB 796 +MET,30000.0,ic50,ChEMBL,BIRB 796 +NTRK1,580.0,ic50,ChEMBL,BIRB 796 +NTRK2,525.0,ic50,ChEMBL,BIRB 796 +NTRK3,1000.0,ic50,ChEMBL,BIRB 796 +PDGFRB,6200.0,ic50,ChEMBL,BIRB 796 +PIM1,30000.0,ic50,ChEMBL,BIRB 796 +PLK1,30000.0,ic50,ChEMBL,BIRB 796 +PRKCA,30000.0,ic50,ChEMBL,BIRB 796 +PRKCB,23450.0,ic50,ChEMBL,BIRB 796 +PRKX,30000.0,ic50,ChEMBL,BIRB 796 +PTK6,30000.0,ic50,ChEMBL,BIRB 796 +RAF1,1400.0,ic50,ChEMBL,BIRB 796 +RET,515.0,ic50,ChEMBL,BIRB 796 +ROCK1,30000.0,ic50,ChEMBL,BIRB 796 +ROCK2,30000.0,ic50,ChEMBL,BIRB 796 +ROS1,30000.0,ic50,ChEMBL,BIRB 796 +RPS6KA1,30000.0,ic50,ChEMBL,BIRB 796 +RPS6KB1,30000.0,ic50,ChEMBL,BIRB 796 +SGK1,30000.0,ic50,ChEMBL,BIRB 796 +SRC,18447.0,ic50,"ChEMBL, US Patent",BIRB 796 +SYK,25000.0,ic50,ChEMBL,BIRB 796 +TEK,1000.0,ic50,ChEMBL,BIRB 796 +ZAP70,25000.0,ic50,ChEMBL,BIRB 796 +ABCC4,133000.0,ic50,ChEMBL,Ornidazole +GSK3B,5.0,ic50,ChEMBL,AZD2858 +MTOR,2.8,ic50,"Guide to Pharmacology, ChEMBL, US Patent",AZD2014 +PIK3R1,3800.0,ic50,ChEMBL,AZD2014 +ABCC4,133000.0,ic50,ChEMBL,Ramelteon +CDK2,10180.0,ic50,Curated from the literature by BindingDB,GF109203X +CDK4,990.0,ic50,Curated from the literature by BindingDB,GF109203X +GSK3B,190.5,ic50,ChEMBL,GF109203X +PIM1,88.5,ic50,"Curated from the literature by BindingDB, ChEMBL",GF109203X +PRKCA,2.3,ic50,"Curated from the literature by BindingDB, ChEMBL",GF109203X +PRKCB,1.6,ic50,Curated from the literature by BindingDB,GF109203X +PRKCE,6.6,ic50,"Curated from the literature by BindingDB, ChEMBL",GF109203X +PRKCI,3463.0,ic50,ChEMBL,GF109203X +BRAF,17.0,ic50,"ChEMBL, US Patent",PD0325901 +MAP2K1,10.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",PD0325901 +MAP2K2,110.0,ic50,ChEMBL,PD0325901 +MAPK1,10000.0,ic50,ChEMBL,PD0325901 +ABL1,1250.0,ic50,ChEMBL,LDK378 +ALK,9.65,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",LDK378 +BTK,3360.0,ic50,ChEMBL,LDK378 +EGFR,2500.0,"ec50, ic50",ChEMBL,LDK378 +FLT3,73.0,ic50,"Guide to Pharmacology, ChEMBL",LDK378 +IGF1R,209.0,ic50,"Guide to Pharmacology, ChEMBL",LDK378 +INSR,93.0,ic50,"Guide to Pharmacology, ChEMBL",LDK378 +JAK2,2160.0,ic50,ChEMBL,LDK378 +JAK3,7920.0,ic50,ChEMBL,LDK378 +KIT,2855.0,ic50,ChEMBL,LDK378 +LCK,672.0,ic50,ChEMBL,LDK378 +MET,1169.5,ic50,ChEMBL,LDK378 +NTRK1,2727.0,ic50,ChEMBL,LDK378 +NTRK2,1829.0,ic50,ChEMBL,LDK378 +RET,1352.0,ic50,ChEMBL,LDK378 +ROCK2,1270.0,ic50,ChEMBL,LDK378 +ROS1,3.1,ic50,ChEMBL,LDK378 +SYK,3050.0,ic50,ChEMBL,LDK378 +ZAP70,9700.0,ic50,ChEMBL,LDK378 +GSK3B,300000.0,ec50,PubChem,Irsogladine +ABCC4,133000.0,ic50,ChEMBL,Levosulpiride +DRD2,1e-08,ic50,ChEMBL,Levosulpiride +MPO,7680.0,ic50,ChEMBL,Levosulpiride +ABCC4,133000.0,ic50,ChEMBL,Lenalidomide +BRD4,5190.0,ic50,ChEMBL,Lenalidomide +ABL1,10000.0,ic50,ChEMBL,NVP-AEW541 +AKT1,10000.0,ic50,ChEMBL,NVP-AEW541 +ALK,5500.0,ic50,ChEMBL,NVP-AEW541 +AURKA,10000.0,ic50,ChEMBL,NVP-AEW541 +AXL,10000.0,ic50,ChEMBL,NVP-AEW541 +BTK,7600.0,ic50,ChEMBL,NVP-AEW541 +CDK2,10000.0,ic50,ChEMBL,NVP-AEW541 +CDK4,10000.0,ic50,ChEMBL,NVP-AEW541 +EGFR,7600.0,ic50,ChEMBL,NVP-AEW541 +ERBB2,10000.0,ic50,ChEMBL,NVP-AEW541 +FGFR1,4300.0,ic50,ChEMBL,NVP-AEW541 +FGFR2,2700.0,ic50,ChEMBL,NVP-AEW541 +FGFR3,10000.0,ic50,ChEMBL,NVP-AEW541 +FGFR4,5000.0,ic50,ChEMBL,NVP-AEW541 +FLT3,1400.0,ic50,ChEMBL,NVP-AEW541 +GSK3B,10000.0,ic50,ChEMBL,NVP-AEW541 +IGF1R,61.0,ic50,ChEMBL,NVP-AEW541 +INSR,946.0,ic50,ChEMBL,NVP-AEW541 +JAK2,10000.0,ic50,ChEMBL,NVP-AEW541 +JAK3,10000.0,ic50,ChEMBL,NVP-AEW541 +KDR,7100.0,ic50,ChEMBL,NVP-AEW541 +KIT,6300.0,ic50,ChEMBL,NVP-AEW541 +LCK,5600.0,ic50,ChEMBL,NVP-AEW541 +LYN,1400.0,ic50,ChEMBL,NVP-AEW541 +MAPK1,10000.0,ic50,ChEMBL,NVP-AEW541 +MAPK14,10000.0,ic50,ChEMBL,NVP-AEW541 +MAPKAPK5,10000.0,ic50,ChEMBL,NVP-AEW541 +MET,10000.0,ic50,ChEMBL,NVP-AEW541 +PIK3CA,9050.0,ic50,ChEMBL,NVP-AEW541 +PIK3CD,9100.0,ic50,ChEMBL,NVP-AEW541 +PIK3CG,3200.0,ic50,ChEMBL,NVP-AEW541 +PLK1,10000.0,ic50,ChEMBL,NVP-AEW541 +RET,3300.0,ic50,ChEMBL,NVP-AEW541 +SRC,4000.0,ic50,ChEMBL,NVP-AEW541 +SYK,10000.0,ic50,ChEMBL,NVP-AEW541 +ZAP70,10000.0,ic50,ChEMBL,NVP-AEW541 +PDE4A,7900.0,ic50,Curated from the literature by BindingDB,GSK256066 +PDE4B,0.00794,ic50,ChEMBL,GSK256066 +ABCC4,133000.0,ic50,ChEMBL,Gemfibrozil +PPARA,59000.0,ec50,"Guide to Pharmacology, ChEMBL",Gemfibrozil +PPARG,108100.0,ec50,ChEMBL,Gemfibrozil +TTR,180000.0,ic50,ChEMBL,Gemfibrozil +PSMA3,15.0,ic50,ChEMBL,MLN2238 +PSMA4,15.0,ic50,ChEMBL,MLN2238 +PSMA5,15.0,ic50,ChEMBL,MLN2238 +PSMA6,15.0,ic50,ChEMBL,MLN2238 +PSMB1,31.0,ic50,ChEMBL,MLN2238 +PSMB2,3500.0,ic50,ChEMBL,MLN2238 +PSMB5,4.2,ic50,ChEMBL,MLN2238 +PSMB7,30000.0,ic50,ChEMBL,MLN2238 +PSMB8,2.9,ic50,ChEMBL,MLN2238 +PSMA6,7.47,ic50,US Patent,MLN9708 +PSMB1,10.82,ic50,ChEMBL,MLN9708 +PSMB2,7954.0,ic50,ChEMBL,MLN9708 +PSMB5,8.4,ic50,ChEMBL,MLN9708 +ABCC4,133000.0,ic50,ChEMBL,Nimesulide +CYP19A1,27000.0,ic50,ChEMBL,Nimesulide +MPO,2100.0,ic50,ChEMBL,Nimesulide +PTGS1,19700.0,ic50,"Guide to Pharmacology, ChEMBL",Nimesulide +PTGS2,1680.0,ic50,"Guide to Pharmacology, ChEMBL",Nimesulide +CHUK,250.0,ic50,ChEMBL,IMD 0354 +KIF11,5.0,ic50,ChEMBL,Ispinesib +FNTA,503.95,ic50,ChEMBL,Tipifarnib +CA2,1000.0,ic50,Curated from the literature by BindingDB,Letrozole +CYP11B1,2620.0,ic50,ChEMBL,Letrozole +CYP11B2,1420.0,ic50,ChEMBL,Letrozole +CYP19A1,4.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Letrozole +ESR1,10000.0,ic50,ChEMBL,Letrozole +ABCC4,36500.0,ic50,ChEMBL,Deferasirox +CACNA1C,1000000.0,ic50,ChEMBL,Deferasirox +KCND3,50119.0,ic50,ChEMBL,Deferasirox +SCN5A,290310.0,ic50,ChEMBL,Deferasirox +APH1A,30.0,ic50,ChEMBL,MK-0752 +AVPR2,6000.0,ic50,ChEMBL,Itraconazole +CYP51A1,3600.0,ic50,ChEMBL,Itraconazole +ABCC4,133000.0,ic50,ChEMBL,Melatonin +MPO,3000.0,ic50,ChEMBL,Melatonin +MTNR1A,0.565,"ec50, ic50",ChEMBL,Melatonin +MTNR1B,0.48,"ec50, ic50",ChEMBL,Melatonin +AURKB,643.0,ic50,ChEMBL,Pexidartinib +CSF1R,13.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Pexidartinib +EGFR,10000.0,ic50,ChEMBL,Pexidartinib +FLT1,880.0,ic50,Guide to Pharmacology,Pexidartinib +FLT3,11.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Pexidartinib +KDR,970.0,ic50,"Guide to Pharmacology, ChEMBL",Pexidartinib +KIT,27.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Pexidartinib +LCK,860.0,ic50,Guide to Pharmacology,Pexidartinib +MET,3300.0,ic50,ChEMBL,Pexidartinib +NTRK3,890.0,ic50,Guide to Pharmacology,Pexidartinib +PDGFRB,36.0,ic50,ChEMBL,Pexidartinib +ADRA1A,1.85,ic50,ChEMBL,Silodosin +ADRA1B,328.5,ic50,ChEMBL,Silodosin +ADRA1D,16.65,ic50,ChEMBL,Silodosin +CACNA1C,794328.0,ic50,ChEMBL,Silodosin +KCND3,316228.0,ic50,ChEMBL,Silodosin +SCN5A,63096.0,ic50,ChEMBL,Silodosin +ABCC4,133000.0,ic50,ChEMBL,Lidocaine +KCNA5,2188000.0,ic50,ChEMBL,Lidocaine +KCNK2,193500.0,ic50,ChEMBL,Lidocaine +SCN1A,240000.0,ic50,ChEMBL,Lidocaine +SCN4A,2000.0,ic50,ChEMBL,Lidocaine +SCN5A,79000.0,ic50,ChEMBL,Lidocaine +ABCC4,47000.0,ic50,ChEMBL,Lopinavir +ABCG2,7600.0,ic50,ChEMBL,Lopinavir +ABCC4,133000.0,ic50,ChEMBL,Lumiracoxib +PTGS1,7.0,ic50,ChEMBL,Lumiracoxib +PTGS2,130.0,ic50,ChEMBL,Lumiracoxib +HDAC1,113000.0,ic50,ChEMBL,Phenylbutyrate +HDAC2,65000.0,ic50,ChEMBL,Phenylbutyrate +HDAC3,260000.0,ic50,ChEMBL,Phenylbutyrate +HDAC6,240000.0,ic50,ChEMBL,Phenylbutyrate +HDAC8,93000.0,ic50,ChEMBL,Phenylbutyrate +ABCC4,133000.0,ic50,ChEMBL,Salmeterol +ADRB1,372.0,"ec50, ic50",ChEMBL,Salmeterol +ADRB2,0.251189,"ec50, ic50",ChEMBL,Salmeterol +ADRB3,1129.5,ec50,ChEMBL,Salmeterol +ABCC4,133000.0,ic50,ChEMBL,Racecadotril +ABCC4,133000.0,ic50,ChEMBL,Tenoxicam +CSF1R,15.0,ic50,Guide to Pharmacology,OSI-930 +FLT1,8.0,ic50,Guide to Pharmacology,OSI-930 +KDR,9.0,ic50,"Guide to Pharmacology, ChEMBL",OSI-930 +KIT,29.0,ic50,ChEMBL,OSI-930 +LCK,22.0,ic50,ChEMBL,OSI-930 +RAF1,41.0,ic50,"Guide to Pharmacology, ChEMBL",OSI-930 +CAMK2D,10000.0,ic50,ChEMBL,Enzastaurin +PRKCA,419.5,ic50,"Guide to Pharmacology, ChEMBL",Enzastaurin +PRKCB,30.0,ic50,"Guide to Pharmacology, ChEMBL",Enzastaurin +PRKCE,110.0,ic50,ChEMBL,Enzastaurin +SRC,100000.0,ic50,ChEMBL,Enzastaurin +ABCC4,133000.0,ic50,ChEMBL,Ketanserin +HTR1B,8250.0,ic50,ChEMBL,Ketanserin +HTR1D,265.0,ic50,ChEMBL,Ketanserin +HTR2A,11.0,ic50,ChEMBL,Ketanserin +SIGMAR1,1.0,ic50,ChEMBL,Ketanserin +SLC18A2,180.0,ic50,ChEMBL,Ketanserin +CHRM1,295.0,ic50,ChEMBL,Linagliptin +DPP4,1.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Linagliptin +HDAC1,14.0,ic50,"Guide to Pharmacology, ChEMBL",PCI-24781 +HDAC2,63.0,ic50,ChEMBL,PCI-24781 +HDAC3,78.09999990463257,ic50,"Guide to Pharmacology, ChEMBL",PCI-24781 +HDAC6,12.0,ic50,ChEMBL,PCI-24781 +HDAC8,370.0,ic50,ChEMBL,PCI-24781 +ABCC4,133000.0,ic50,ChEMBL,Zileuton +ALOX5,900.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Zileuton +PTGS1,10000.0,ic50,ChEMBL,Zileuton +PTGS2,10000.0,ic50,ChEMBL,Zileuton +PIK3CA,1602.0,ic50,"Guide to Pharmacology, ChEMBL",IPI-145 +PIK3CD,2.5,ic50,"Guide to Pharmacology, ChEMBL",IPI-145 +PIK3CG,12.0,ic50,"Guide to Pharmacology, ChEMBL",IPI-145 +PIK3R1,8.0,ic50,ChEMBL,IPI-145 +MTOR,1000.0,ic50,ChEMBL,CAL-101 +PIK3C3,4417.0,ic50,ChEMBL,CAL-101 +PIK3CA,737.0,ic50,"Guide to Pharmacology, ChEMBL",CAL-101 +PIK3CD,3.6,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",CAL-101 +PIK3CG,104.0,ic50,"Guide to Pharmacology, ChEMBL",CAL-101 +PIK3R1,293.0,ic50,ChEMBL,CAL-101 +AKR1B1,180000.0,ic50,ChEMBL,Ketoprofen +CA1,1066500.0,ic50,Curated from the literature by BindingDB,Ketoprofen +CA2,1400000.0,ic50,Curated from the literature by BindingDB,Ketoprofen +CASP3,50000.0,ic50,Curated from the literature by BindingDB,Ketoprofen +EGFR,10000.0,ic50,ChEMBL,Ketoprofen +PTGS1,330.0,ic50,"Guide to Pharmacology, ChEMBL",Ketoprofen +PTGS2,690.0,ic50,"Guide to Pharmacology, ChEMBL",Ketoprofen +ABCC4,133000.0,ic50,ChEMBL,Valdecoxib +CA1,54000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Valdecoxib +CA2,43.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Valdecoxib +CA4,340.0,ic50,ChEMBL,Valdecoxib +CA9,27.0,ic50,Curated from the literature by BindingDB,Valdecoxib +PTGS1,100000.0,ic50,ChEMBL,Valdecoxib +PTGS2,111.5,ic50,"Guide to Pharmacology, ChEMBL",Valdecoxib +ABCC4,133000.0,ic50,ChEMBL,Vorinostat +ABL1,100000.0,ic50,ChEMBL,Vorinostat +BRD4,391.5,ic50,ChEMBL,Vorinostat +CFTR,25775.0,"ec50, ic50",PubChem,Vorinostat +DNMT1,10000.0,ic50,ChEMBL,Vorinostat +EGFR,456.0,ic50,ChEMBL,Vorinostat +FLT3,10000.0,ic50,ChEMBL,Vorinostat +HDAC1,110.5,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL, US Patent",Vorinostat +HDAC2,120.25,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Vorinostat +HDAC3,55.5,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Vorinostat +HDAC6,34.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL, US Patent",Vorinostat +HDAC8,980.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Vorinostat +HMGCR,10000.0,ic50,"ChEMBL, US Patent",Vorinostat +HSP90AA1,250500.0,ic50,ChEMBL,Vorinostat +JAK2,10000.0,ic50,ChEMBL,Vorinostat +KDR,10000.0,ic50,ChEMBL,Vorinostat +MAOA,100000.0,ic50,ChEMBL,Vorinostat +MAOB,100000.0,ic50,ChEMBL,Vorinostat +PIK3R1,10000.0,ic50,ChEMBL,Vorinostat +PSMB5,25000.0,ic50,ChEMBL,Vorinostat +ABCC4,133000.0,ic50,ChEMBL,Aspirin +CA1,2710000.0,ic50,ChEMBL,Aspirin +CA2,1160000.0,ic50,ChEMBL,Aspirin +EGFR,10000.0,ic50,ChEMBL,Aspirin +MPO,200000.0,ic50,ChEMBL,Aspirin +PTGS1,560100.0,ic50,"Guide to Pharmacology, ChEMBL",Aspirin +PTGS2,62500.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Aspirin +ABCC4,133000.0,ic50,ChEMBL,Nitazoxanide +AKR1B1,8220.0,ic50,ChEMBL,Nitazoxanide +TGFBR1,108.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",SB431542 +TGFBR2,66.0,ic50,ChEMBL,SB431542 +ABCC4,34000.0,ic50,ChEMBL,Ritonavir +ABCG2,19500.0,ic50,ChEMBL,Ritonavir +UGT1A1,1700.0,ic50,"Guide to Pharmacology, ChEMBL",Ritonavir +PARP1,6.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Olaparib +PARP2,1.7,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Olaparib +PARP3,229.5,ic50,"ChEMBL, US Patent",Olaparib +IDO1,6100.0,ic50,ChEMBL,Sertaconazole +ABCC4,133000.0,ic50,ChEMBL,Piroxicam +PTGS1,127650.0,ic50,"Guide to Pharmacology, ChEMBL",Piroxicam +PTGS2,160400.0,ic50,"Guide to Pharmacology, ChEMBL",Piroxicam +ALK,177.0,"ec50, ic50",ChEMBL,AZD9291 +EGFR,39.0,"ec50, ic50","WIPO, Guide to Pharmacology, ChEMBL, US Patent",AZD9291 +ERBB2,29.5,"ec50, ic50","ChEMBL, US Patent",AZD9291 +HDAC1,1000.0,ic50,ChEMBL,AZD9291 +IGF1R,2900000.0,ic50,ChEMBL,AZD9291 +INSR,912.0,ic50,ChEMBL,AZD9291 +MET,1000.0,ic50,ChEMBL,AZD9291 +FLT3,22.0,ic50,ChEMBL,Pacritinib +JAK2,23.0,ic50,ChEMBL,Pacritinib +JAK3,520.0,ic50,ChEMBL,Pacritinib +PARP1,130059.5,ic50,"Curated from the literature by BindingDB, ChEMBL",Nicotinamide +ABCC4,133000.0,ic50,ChEMBL,Pyrazinamide +ABCC4,133000.0,ic50,ChEMBL,Bortezomib +CFTR,50000.0,ec50,PubChem,Bortezomib +CMA1,1190.0,ic50,ChEMBL,Bortezomib +CTSB,30000.0,ic50,ChEMBL,Bortezomib +HDAC1,620.0,ic50,ChEMBL,Bortezomib +HDAC2,800.0,ic50,ChEMBL,Bortezomib +HDAC3,1180.0,ic50,ChEMBL,Bortezomib +HDAC6,69440.0,ic50,ChEMBL,Bortezomib +HDAC8,72.0,ic50,ChEMBL,Bortezomib +PSMA3,8.855,ic50,ChEMBL,Bortezomib +PSMA4,8.855,ic50,ChEMBL,Bortezomib +PSMA5,8.855,ic50,ChEMBL,Bortezomib +PSMA6,9.92,ic50,"ChEMBL, US Patent",Bortezomib +PSMB1,96.5,ic50,ChEMBL,Bortezomib +PSMB2,1500.0,ic50,ChEMBL,Bortezomib +PSMB5,6.2,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Bortezomib +PSMB7,1060.0,ic50,ChEMBL,Bortezomib +PSMB8,4.0,ic50,ChEMBL,Bortezomib +DPP4,62.0,ic50,ChEMBL,Vidarabine +GSK3B,300000.0,ec50,PubChem,Vidarabine +ABL1,86.1,ic50,"ChEMBL, US Patent",Ibrutinib +BTK,1.2,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +CDK2,25000.0,ic50,ChEMBL,Ibrutinib +CSF1R,3272.5,ic50,ChEMBL,Ibrutinib +EGFR,11.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +EPHA2,1000.0,ic50,ChEMBL,Ibrutinib +ERBB2,9.4,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +FGFR2,280.0,ic50,US Patent,Ibrutinib +FLT3,231.0,ic50,"ChEMBL, US Patent",Ibrutinib +FRK,54.1,ic50,ChEMBL,Ibrutinib +HCK,15.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +ITK,11.7,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +JAK2,5500.0,ic50,ChEMBL,Ibrutinib +JAK3,32.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +LCK,2.425,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +LYN,110.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +MAP2K2,10000.0,ic50,ChEMBL,Ibrutinib +PDGFRB,1000.0,ic50,ChEMBL,Ibrutinib +PTK6,3.3,ic50,"ChEMBL, US Patent",Ibrutinib +RET,21.1,ic50,ChEMBL,Ibrutinib +RPS6KA1,10000.0,ic50,ChEMBL,Ibrutinib +SRC,40.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ibrutinib +SYK,10000.0,ic50,"ChEMBL, US Patent",Ibrutinib +ABCG2,3000.0,ic50,ChEMBL,Regorafenib +BRAF,28.0,ic50,"Guide to Pharmacology, ChEMBL",Regorafenib +FGFR1,101.75,ic50,ChEMBL,Regorafenib +FGFR2,7.5,ic50,US Patent,Regorafenib +FLT1,11.5,ic50,"ChEMBL, US Patent",Regorafenib +FLT3,82.0,ic50,ChEMBL,Regorafenib +FLT4,10.0,ic50,"ChEMBL, US Patent",Regorafenib +KDR,5.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Regorafenib +KIT,61.5,ic50,ChEMBL,Regorafenib +PDGFRB,1.5,ic50,ChEMBL,Regorafenib +RAF1,2.0,ic50,ChEMBL,Regorafenib +RET,12.0,ic50,"ChEMBL, US Patent",Regorafenib +TEK,156.25,ic50,ChEMBL,Regorafenib +CDK2,1800.0,ic50,ChEMBL,CX-4945 +FLT3,45.0,ic50,ChEMBL,CX-4945 +GSK3B,2403.5,ic50,ChEMBL,CX-4945 +PIM1,132.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",CX-4945 +AKT1,2.2,ic50,ChEMBL,RKI-1447 +AURKA,1.0,ic50,ChEMBL,RKI-1447 +GSK3B,7.8,ic50,ChEMBL,RKI-1447 +IKBKE,1.0,ic50,ChEMBL,RKI-1447 +JAK2,1.0,ic50,ChEMBL,RKI-1447 +ROCK1,9.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",RKI-1447 +ROCK2,6.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",RKI-1447 +RPS6KA1,1.0,ic50,ChEMBL,RKI-1447 +RPS6KB1,1.0,ic50,ChEMBL,RKI-1447 +SGK1,5.0,ic50,ChEMBL,RKI-1447 +CACNA1B,10000.0,ic50,ChEMBL,Cyclobenzaprine +RET,300.0,ic50,US Patent,Cyclobenzaprine +SCN1A,1400.0,ic50,ChEMBL,Dibucaine +ADRA1A,63.0,ec50,ChEMBL,Naphazoline +ADRA1B,5012.0,ec50,ChEMBL,Naphazoline +ADRA1D,5012.0,ec50,ChEMBL,Naphazoline +ADRA2C,55.0,ec50,ChEMBL,Naphazoline +TAAR1,647.09,"ec50, ic50",PubChem,Naphazoline +HRH1,3.900000047683716,ic50,"Guide to Pharmacology, ChEMBL",Rupatadine +PTAFR,3700.0,ic50,ChEMBL,Rupatadine +ABCC4,133000.0,ic50,ChEMBL,Reserpine +ABCG2,12600.0,ic50,ChEMBL,Reserpine +CFTR,50000.0,ec50,PubChem,Reserpine +SCN1A,1600.0,ic50,ChEMBL,Reserpine +SLC18A2,13.2,ic50,ChEMBL,Reserpine +AXL,7.0,ic50,ChEMBL,Cabozantinib +EGFR,225.0,ic50,ChEMBL,Cabozantinib +FGFR1,11.0,ic50,ChEMBL,Cabozantinib +FLT1,12.0,ic50,"ChEMBL, US Patent",Cabozantinib +FLT3,25.0,ic50,"ChEMBL, US Patent",Cabozantinib +FLT4,28.0,ic50,"ChEMBL, US Patent",Cabozantinib +IGF1R,10000.0,ic50,ChEMBL,Cabozantinib +KDR,4.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Cabozantinib +KIT,4.6,ic50,ChEMBL,Cabozantinib +MET,14.45,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Cabozantinib +NTRK1,72.0,ic50,ChEMBL,Cabozantinib +RET,41.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Cabozantinib +SRC,178.0,ic50,ChEMBL,Cabozantinib +TEK,14.3,ic50,ChEMBL,Cabozantinib +EGLN1,583.0,"ec50, ic50","ChEMBL, US Patent",FG-4592 +OGFOD1,1000.0,ic50,ChEMBL,FG-4592 +ABCG2,200.0,ic50,ChEMBL,Vandetanib +ABL1,86.0,ic50,ChEMBL,Vandetanib +CSF1R,1600.0,ic50,ChEMBL,Vandetanib +EGFR,369.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Vandetanib +FGFR1,3600.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Vandetanib +FLT1,95.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Vandetanib +FLT4,110.0,ic50,ChEMBL,Vandetanib +HDAC1,10000.0,ic50,ChEMBL,Vandetanib +IGF1R,10000.0,ic50,ChEMBL,Vandetanib +KDR,42.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Vandetanib +KIT,181.5,ic50,ChEMBL,Vandetanib +PDGFRB,477.0,ic50,ChEMBL,Vandetanib +RET,102.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Vandetanib +SRC,44.0,ic50,ChEMBL,Vandetanib +TEK,1533.5,ic50,ChEMBL,Vandetanib +ROCK2,21370.0,ic50,PubChem,Kinetin +ABCC4,133000.0,ic50,ChEMBL,Bexarotene +PPARG,3000.0,ic50,Guide to Pharmacology,Bexarotene +RARA,5003.0,ec50,ChEMBL,Bexarotene +RARB,5141.0,ec50,ChEMBL,Bexarotene +RARG,5324.0,ec50,ChEMBL,Bexarotene +RXRA,36.5,"ec50, ic50",ChEMBL,Bexarotene +RXRG,38.5,ec50,ChEMBL,Bexarotene +MAP2K1,12.0,ic50,"Guide to Pharmacology, US Patent",MEK162 +MAP2K2,12.0,ic50,Guide to Pharmacology,MEK162 +CFTR,2600.0,ec50,"Guide to Pharmacology, ChEMBL",VX-809 +HDAC8,100000.0,ic50,Curated from the literature by BindingDB,Tamibarotene +RARA,45.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Tamibarotene +RARB,235.0,ec50,"Guide to Pharmacology, ChEMBL",Tamibarotene +RARG,591.0,ec50,"Guide to Pharmacology, ChEMBL",Tamibarotene +ABCC4,12100.0,ic50,ChEMBL,Zafirlukast +ADORA1,10000.0,ic50,ChEMBL,Zafirlukast +ADRA1A,10000.0,ic50,ChEMBL,Zafirlukast +ADRA2A,10000.0,ic50,ChEMBL,Zafirlukast +ADRB1,10000.0,ic50,ChEMBL,Zafirlukast +CHRM3,10000.0,ic50,ChEMBL,Zafirlukast +CYSLTR1,1.9,ic50,"Guide to Pharmacology, ChEMBL",Zafirlukast +DRD2,10000.0,ic50,ChEMBL,Zafirlukast +HRH1,10000.0,ic50,ChEMBL,Zafirlukast +HTR2A,10000.0,ic50,ChEMBL,Zafirlukast +NR1H4,3900.0,ec50,ChEMBL,Zafirlukast +OPRM1,10000.0,ic50,ChEMBL,Zafirlukast +PPARG,2440.0,ec50,"Guide to Pharmacology, ChEMBL",Zafirlukast +ABCC4,133000.0,ic50,ChEMBL,Riluzole +HTR1A,99000.0,ec50,PubChem,Riluzole +KCNK2,139400.0,ec50,ChEMBL,Riluzole +UGT1A1,170000.0,ic50,ChEMBL,Riluzole +ALK,10.0,ic50,Guide to Pharmacology,AZD3463 +IGF1R,10.0,ic50,Guide to Pharmacology,AZD3463 +ABCC4,133000.0,ic50,ChEMBL,Chlorzoxazone +KCNN4,100000.0,ec50,Guide to Pharmacology,Chlorzoxazone +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,Chlorzoxazone +CFTR,272.0,ec50,Guide to Pharmacology,VX-661 +MLST8,190.0,ic50,ChEMBL,SAR245409 +PIK3CD,43.0,ic50,ChEMBL,SAR245409 +SEC13,190.0,ic50,ChEMBL,SAR245409 +ABCC4,133000.0,ic50,ChEMBL,Zonisamide +CA1,947.5,ic50,"ChEMBL, US Patent",Zonisamide +ABCG2,176.0,ic50,ChEMBL,SN-38 +UGT1A1,360000.0,ic50,ChEMBL,SN-38 +ABCC4,133000.0,ic50,ChEMBL,Mifepristone +AR,8.55,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Mifepristone +ESR1,5000.0,ic50,ChEMBL,Mifepristone +ESR2,812.0,ic50,ChEMBL,Mifepristone +NR3C1,4.8,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Mifepristone +NR3C2,1155.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Mifepristone +PGR,0.3,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",Mifepristone +ABCC4,16600.0,ic50,ChEMBL,Cilostazol +CACNA1C,91200.0,ic50,ChEMBL,Cilostazol +PDE1B,1000000.0,ic50,ChEMBL,Cilostazol +PDE3A,190.0,ic50,"Guide to Pharmacology, ChEMBL",Cilostazol +PDE3B,380.0,ic50,Guide to Pharmacology,Cilostazol +ACHE,27380.0,ic50,ChEMBL,Methoxsalen +MAOA,85110.0,ic50,ChEMBL,Methoxsalen +DRD2,3.65,ec50,ChEMBL,Rotigotine +CACNA1C,7600.0,ic50,ChEMBL,Droperidol +SCN1A,740.0,ic50,ChEMBL,Droperidol +CSF1R,489.0,ic50,ChEMBL,Filgotinib +FLT3,338.0,ic50,ChEMBL,Filgotinib +FLT4,274.0,ic50,ChEMBL,Filgotinib +JAK2,167.34,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Filgotinib +JAK3,644.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Filgotinib +ABCG2,40.0,ic50,ChEMBL,Ponatinib +ABL1,1.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Ponatinib +CSF1R,8.6,ic50,ChEMBL,Ponatinib +DDR1,9.4,ic50,ChEMBL,Ponatinib +EGFR,1000.0,ic50,ChEMBL,Ponatinib +EPHA2,1.3,ic50,Curated from the literature by BindingDB,Ponatinib +FGFR1,1.6,ic50,ChEMBL,Ponatinib +FGFR2,1.65,ic50,ChEMBL,Ponatinib +FGFR3,13.7,ic50,ChEMBL,Ponatinib +FGFR4,8.0,ic50,ChEMBL,Ponatinib +FLT1,12.3,ic50,ChEMBL,Ponatinib +FLT3,6.65,ic50,ChEMBL,Ponatinib +FRK,1.3,ic50,ChEMBL,Ponatinib +GSK3B,12300.0,ic50,Curated from the literature by BindingDB,Ponatinib +HCK,0.11,ic50,ChEMBL,Ponatinib +IGF1R,1000.0,ic50,ChEMBL,Ponatinib +JAK2,169.0,ic50,ChEMBL,Ponatinib +KDR,2.9000000000000004,ic50,ChEMBL,Ponatinib +KIT,8.0,ic50,ChEMBL,Ponatinib +LCK,0.28,ic50,ChEMBL,Ponatinib +LYN,0.24,ic50,ChEMBL,Ponatinib +MAPK14,10.0,ic50,ChEMBL,Ponatinib +NTRK1,11.0,ic50,ChEMBL,Ponatinib +PDGFRB,1.2,ic50,ChEMBL,Ponatinib +RET,10.0,ic50,"Guide to Pharmacology, ChEMBL",Ponatinib +RIPK1,12.0,ic50,"Guide to Pharmacology, ChEMBL",Ponatinib +SRC,4.2,ic50,ChEMBL,Ponatinib +JAK2,5.0,ic50,ChEMBL,Peficitinb +JAK3,0.705,ic50,ChEMBL,Peficitinb +ABCC4,133000.0,ic50,ChEMBL,Tazarotene +RARA,63.0,ec50,"Guide to Pharmacology, ChEMBL",Tazarotene +RARB,0.8000000059604645,ec50,"Guide to Pharmacology, ChEMBL",Tazarotene +RARG,40.0,ec50,"Guide to Pharmacology, ChEMBL",Tazarotene +ABCC4,133000.0,ic50,ChEMBL,Desloratadine +FNTA,65000.0,ic50,ChEMBL,Desloratadine +HRH1,16000.0,ic50,"ChEMBL, US Patent",Desloratadine +FNTA,950.95,ic50,"Curated from the literature by BindingDB, ChEMBL",Lonafarnib +HRAS,1.899999976158142,ic50,Guide to Pharmacology,Lonafarnib +AURKA,255.0,ic50,ChEMBL,Reversine +AURKB,287.5,ic50,ChEMBL,Reversine +PLK1,5000.0,ic50,ChEMBL,Reversine +ABCC4,23700.0,ic50,ChEMBL,Tacrine +ACHE,171.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tacrine +BCHE,21.3,ic50,"Curated from the literature by BindingDB, ChEMBL",Tacrine +CHRM1,13000.0,ic50,ChEMBL,Tacrine +CHRNE,44.0,ic50,ChEMBL,Tacrine +GRIN1,44000.0,ic50,ChEMBL,Tacrine +GRIN2A,9100.0,ic50,ChEMBL,Tacrine +GSK3B,50500.0,ic50,ChEMBL,Tacrine +SLC6A2,11000.0,ic50,ChEMBL,Tacrine +ABCG2,5000.0,ic50,ChEMBL,Candesartan cilexetil +PPARG,4200.0,ec50,ChEMBL,Candesartan cilexetil +ABCC4,133000.0,ic50,ChEMBL,Loratadine +CACNA1C,11400.0,ic50,ChEMBL,Loratadine +HRH1,1500000.0,ic50,"ChEMBL, US Patent",Loratadine +NR1H4,3070.0,ic50,ChEMBL,Loratadine +PTAFR,92500.0,ic50,ChEMBL,Loratadine +CACNA1C,201.0,ic50,ChEMBL,Pimozide +KCNK2,1077.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB",Pimozide +OPRD1,3760.0,ic50,ChEMBL,Pimozide +OPRM1,372.0,ic50,ChEMBL,Pimozide +CTSB,11000.0,ic50,ChEMBL,Carfilzomib +PSMA3,9.3,ic50,ChEMBL,Carfilzomib +PSMA4,9.3,ic50,ChEMBL,Carfilzomib +PSMA5,9.3,ic50,ChEMBL,Carfilzomib +PSMA6,9.3,ic50,ChEMBL,Carfilzomib +PSMB1,2400.0,ic50,ChEMBL,Carfilzomib +PSMB2,1812.0,ic50,ChEMBL,Carfilzomib +PSMB5,7.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Carfilzomib +PSMB7,43.0,ic50,ChEMBL,Carfilzomib +PSMB8,27.0,ic50,ChEMBL,Carfilzomib +FNTA,0.8,ic50,ChEMBL,LB42708 +ABCC4,133000.0,ic50,ChEMBL,Vildagliptin +DPP4,16.8,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Vildagliptin +BRD4,50000.0,ic50,US Patent,GSK461364 +PLK1,100.0,ic50,ChEMBL,GSK461364 +ABCC4,133000.0,ic50,ChEMBL,Tinidazole +ABCC4,133000.0,ic50,ChEMBL,Primidone +ABCC4,133000.0,ic50,ChEMBL,Pentoxifylline +ACHE,6600.0,ic50,ChEMBL,Pentoxifylline +BCHE,50000.0,ic50,ChEMBL,Pentoxifylline +PDE4A,168000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Pentoxifylline +PDE4B,90000.0,ic50,ChEMBL,Pentoxifylline +ABCC4,6400.0,ic50,ChEMBL,Diacerein +CASP3,7894.0,ec50,PubChem,Diacerein +HSP90AA1,9234.0,ic50,PubChem,Diacerein +NAAA,700.0,ic50,ChEMBL,Diacerein +TTR,5400.0,ic50,ChEMBL,Diacerein +ADRA1A,720.0,ec50,ChEMBL,Methoxamine +MAP2K1,10000.0,ic50,ChEMBL,Ulixertinib +MAPK1,31.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ulixertinib +MAPK3,25.150000005960464,ic50,"Guide to Pharmacology, US Patent",Ulixertinib +EGFR,180.0,ic50,Guide to Pharmacology,LY2228820 +MAPK11,1.0,ic50,Guide to Pharmacology,LY2228820 +MAPK14,5.5,ic50,Guide to Pharmacology,LY2228820 +ADRB2,169.55,"ec50, ic50",Curated from the literature by BindingDB,Ractopamine +AR,26.0,ic50,ChEMBL,ODM-201 +HDAC1,245.0,ic50,ChEMBL,LMK-235 +HDAC2,881.0,ic50,ChEMBL,LMK-235 +HDAC6,55.7,ic50,ChEMBL,LMK-235 +HDAC8,1278.0,ic50,ChEMBL,LMK-235 +AKR1B1,2390.0,ic50,ChEMBL,Tolmetin +CXCL8,90.0,ic50,ChEMBL,Tolmetin +ABL1,4.0,ic50,Guide to Pharmacology,Pexmetinib +FGFR1,28.0,ic50,Guide to Pharmacology,Pexmetinib +FLT1,47.0,ic50,Guide to Pharmacology,Pexmetinib +FLT4,42.0,ic50,Guide to Pharmacology,Pexmetinib +HCK,26.0,ic50,Guide to Pharmacology,Pexmetinib +LYN,25.0,ic50,Guide to Pharmacology,Pexmetinib +MAPK11,26.0,ic50,Guide to Pharmacology,Pexmetinib +MAPK14,19.5,ic50,"Guide to Pharmacology, ChEMBL",Pexmetinib +TEK,1.0,ic50,Guide to Pharmacology,Pexmetinib +ACVR1B,13.0,ic50,"Guide to Pharmacology, ChEMBL",EW-7197 +KDR,97.0,ic50,ChEMBL,EW-7197 +MAPK14,2565.0,ic50,ChEMBL,EW-7197 +TGFBR1,11.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",EW-7197 +FGFR1,9.199999809265137,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CH5183284 +FGFR2,7.6,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CH5183284 +FGFR3,22.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CH5183284 +FGFR4,290.0,ic50,"Guide to Pharmacology, ChEMBL",CH5183284 +KDR,2100.0,ic50,ChEMBL,CH5183284 +PDGFRB,560.0,ic50,Guide to Pharmacology,CH5183284 +SRC,5900.0,ic50,ChEMBL,CH5183284 +PIK3C3,374.0,ic50,ChEMBL,GDC-0032 +PIK3CA,14.0,"ec50, ic50",ChEMBL,GDC-0032 +PIK3CD,0.7,ic50,ChEMBL,GDC-0032 +ABCC4,133000.0,ic50,ChEMBL,Clopamide +ABCC4,133000.0,ic50,ChEMBL,Gatifloxacin +ABCC4,133000.0,ic50,ChEMBL,Oseltamivir +ABCC4,133000.0,ic50,ChEMBL,Disulfiram +AGTR1,6637.0,ic50,PubChem,Disulfiram +ALDH2,3400.0,ic50,ChEMBL,Disulfiram +CFTR,50000.0,ec50,PubChem,Disulfiram +FAAH,199639.025,ic50,"ChEMBL, US Patent",Disulfiram +TRPA1,3000.0,ec50,ChEMBL,Disulfiram +DDR1,105.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",DDR1-IN-1 +MDM2,18.0,ic50,ChEMBL,RG-7112 +CA1,12.0,ic50,"ChEMBL, US Patent",Ethoxzolamide +CA2,0.3,ic50,ChEMBL,Ethoxzolamide +CA9,0.99,ic50,ChEMBL,Ethoxzolamide +JAK2,5.85,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Baricitinib +JAK3,400.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Baricitinib +CSF1R,5.0,ic50,Guide to Pharmacology,Cerdulatinib +JAK2,6.0,ic50,"Guide to Pharmacology, ChEMBL",Cerdulatinib +JAK3,8.0,ic50,"Guide to Pharmacology, ChEMBL",Cerdulatinib +SYK,43.5,ic50,"Guide to Pharmacology, US Patent",Cerdulatinib +SCN1A,21200.0,ic50,ChEMBL,Pramoxine +ACHE,4.9,ic50,ChEMBL,Memantine +BCHE,10000.0,ic50,ChEMBL,Memantine +GRIN1,5500.0,ic50,ChEMBL,Memantine +GRIN2A,3330.0,ic50,ChEMBL,Memantine +SCN1A,2300.0,ic50,ChEMBL,Oxethazaine +CDK2,50000.0,ic50,"ChEMBL, US Patent",LEE011 +CDK4,10.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",LEE011 +CDK6,33.5,ic50,"ChEMBL, US Patent",LEE011 +ABCC4,133000.0,ic50,ChEMBL,Imipramine +BRD4,828500.0,ic50,ChEMBL,Imipramine +CACNA1B,22000.0,ic50,ChEMBL,Imipramine +CACNA1C,8300.0,ic50,ChEMBL,Imipramine +DRD2,410.0,ic50,ChEMBL,Imipramine +HRH1,27.0,ic50,ChEMBL,Imipramine +SCN1A,3600.0,ic50,ChEMBL,Imipramine +SLC6A2,38.3,ic50,ChEMBL,Imipramine +SLC6A3,25600.0,ic50,ChEMBL,Imipramine +SLC6A4,5.1,ic50,ChEMBL,Imipramine +PSMA6,7800.0,ec50,Curated from the literature by BindingDB,Triflupromazine +CHRM3,3.2,ic50,US Patent,Atropine +ABL1,1000.0,ic50,ChEMBL,Entrectinib +AKT1,10000.0,ic50,ChEMBL,Entrectinib +ALK,13.5,ic50,"ChEMBL, US Patent",Entrectinib +AURKA,215.0,ic50,ChEMBL,Entrectinib +AURKB,669.0,ic50,"ChEMBL, US Patent",Entrectinib +CDK2,1000.0,ic50,ChEMBL,Entrectinib +CHEK1,10000.0,ic50,ChEMBL,Entrectinib +EGFR,10000.0,ic50,ChEMBL,Entrectinib +FGFR1,1000.0,ic50,ChEMBL,Entrectinib +FLT3,164.0,ic50,ChEMBL,Entrectinib +FLT4,1000.0,ic50,ChEMBL,Entrectinib +GSK3B,10000.0,ic50,ChEMBL,Entrectinib +IGF1R,263.0,ic50,"ChEMBL, US Patent",Entrectinib +IKBKB,10000.0,ic50,ChEMBL,Entrectinib +INSR,209.0,ic50,ChEMBL,Entrectinib +JAK2,40.0,ic50,ChEMBL,Entrectinib +JAK3,349.0,ic50,ChEMBL,Entrectinib +KDR,1000.0,ic50,ChEMBL,Entrectinib +KIT,1000.0,ic50,ChEMBL,Entrectinib +LCK,1000.0,ic50,ChEMBL,Entrectinib +MAPK1,10000.0,ic50,ChEMBL,Entrectinib +MAPK14,10000.0,ic50,ChEMBL,Entrectinib +MET,10000.0,ic50,ChEMBL,Entrectinib +NTRK1,2.2,ic50,"ChEMBL, US Patent",Entrectinib +NTRK2,2.0,ic50,"ChEMBL, US Patent",Entrectinib +NTRK3,3.0,ic50,"ChEMBL, US Patent",Entrectinib +PDGFRB,10000.0,ic50,ChEMBL,Entrectinib +PIM1,10000.0,ic50,ChEMBL,Entrectinib +PLK1,10000.0,ic50,ChEMBL,Entrectinib +PRKCB,1000.0,ic50,ChEMBL,Entrectinib +PTK6,195.0,ic50,ChEMBL,Entrectinib +RET,393.0,ic50,ChEMBL,Entrectinib +ROS1,6.0,ic50,ChEMBL,Entrectinib +SYK,1000.0,ic50,ChEMBL,Entrectinib +ZAP70,10000.0,ic50,ChEMBL,Entrectinib +ABCC4,133000.0,ic50,ChEMBL,Busulfan +IGF1R,10000.0,ic50,"Guide to Pharmacology, ChEMBL",PQ 401 +MTOR,21.4,ic50,ChEMBL,GDC-0349 +PIK3CA,4200.0,ic50,ChEMBL,GDC-0349 +ABCC4,133000.0,ic50,ChEMBL,Hydroxyurea +ABCC4,133000.0,ic50,ChEMBL,Lornoxicam +ABCC4,133000.0,ic50,ChEMBL,Ranitidine +ATM,10000.0,ic50,ChEMBL,BYL719 +ATR,9100.0,ic50,ChEMBL,BYL719 +MTOR,3000.0,ic50,ChEMBL,BYL719 +PIK3C3,9100.0,ic50,ChEMBL,BYL719 +PIK3CA,7.25,ic50,"Guide to Pharmacology, ChEMBL",BYL719 +PIK3CD,510.0,ic50,"Guide to Pharmacology, ChEMBL",BYL719 +PIK3CG,194.5,ic50,"Guide to Pharmacology, ChEMBL",BYL719 +PIK3R1,383.0,ic50,ChEMBL,BYL719 +TP53,10000.0,ic50,ChEMBL,BYL719 +FLT3,139.0,ic50,US Patent,PRT062607 +JAK2,1750.0,ic50,ChEMBL,PRT062607 +LCK,300.0,ic50,"ChEMBL, US Patent",PRT062607 +LYN,218.5,ic50,"ChEMBL, US Patent",PRT062607 +PRKCA,90.0,ic50,ChEMBL,PRT062607 +SRC,244.0,ic50,US Patent,PRT062607 +SYK,13.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",PRT062607 +ZAP70,68.0,ic50,ChEMBL,PRT062607 +ABL1,10000.0,ic50,ChEMBL,Palbociclib +CDK2,5000.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Palbociclib +CDK4,10.5,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Palbociclib +CDK6,16.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Palbociclib +CDK7,10000.0,ic50,ChEMBL,Palbociclib +CDK9,892.0,ic50,ChEMBL,Palbociclib +CSF1R,10000.0,ic50,ChEMBL,Palbociclib +FLT3,6740.0,ic50,ChEMBL,Palbociclib +JAK3,63.0,ic50,ChEMBL,Palbociclib +PIK3CD,10000.0,ic50,ChEMBL,Palbociclib +ACE,1.700000023841858,ic50,"Guide to Pharmacology, ChEMBL",Benazepril +CACNA1C,246700.0,ic50,ChEMBL,Raltegravir +KCND3,5011872.0,ic50,ChEMBL,Raltegravir +SCN5A,950560.5,ic50,ChEMBL,Raltegravir +UGT1A1,180000.0,ic50,ChEMBL,Raltegravir +ABCC4,133000.0,ic50,ChEMBL,Valaciclovir +ABCC4,133000.0,ic50,ChEMBL,Carbamazepine +SCN1A,100000.0,ic50,ChEMBL,Carbamazepine +SCN5A,46800.0,ic50,ChEMBL,Carbamazepine +ADRB1,178.0,"ec50, ic50",ChEMBL,Indacaterol +ADRB2,1.5,ec50,ChEMBL,Indacaterol +DRD2,17559.5,"ec50, ic50",ChEMBL,Indacaterol +DRD2,195.5,ec50,ChEMBL,Ropinirole +DRD3,14.75,ec50,ChEMBL,Ropinirole +ABCC4,133000.0,ic50,ChEMBL,Piracetam +TOP2A,40000.0,ic50,ChEMBL,Dexrazoxane +TOP2B,50000.0,ic50,ChEMBL,Dexrazoxane +ABCC4,133000.0,ic50,ChEMBL,Urapidil +HTR1B,12.0,ec50,ChEMBL,Eletriptan +HSP90AA1,38.0,ic50,ChEMBL,PF-04929113 +HSP90AB1,37.0,ic50,ChEMBL,PF-04929113 +ABCC4,133000.0,ic50,ChEMBL,Oxcarbazepine +ABCC4,133000.0,ic50,ChEMBL,Nevirapine +ABCC4,133000.0,ic50,ChEMBL,Tadalafil +CACNA1C,398107.0,ic50,ChEMBL,Tadalafil +PDE10A,14500.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tadalafil +PDE1B,30000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tadalafil +PDE3A,10000.0,ic50,ChEMBL,Tadalafil +PDE3B,50000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tadalafil +PDE4A,10000.0,ic50,ChEMBL,Tadalafil +PDE4B,10000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Tadalafil +PDE4D,19000.0,ic50,Curated from the literature by BindingDB,Tadalafil +PDE5A,4.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Tadalafil +SCN5A,142191.0,ic50,ChEMBL,Tadalafil +ABCC4,28500.0,ic50,ChEMBL,Olmesartan medoxomil +AKT1,5.6,ic50,"Guide to Pharmacology, ChEMBL, US Patent",AZD5363 +AKT2,7.5,ic50,"Guide to Pharmacology, ChEMBL",AZD5363 +AKT3,7.5,ic50,"Guide to Pharmacology, ChEMBL",AZD5363 +ROCK1,470.0,ic50,ChEMBL,AZD5363 +ROCK2,56.0,ic50,ChEMBL,AZD5363 +AURKB,31.0,ic50,Guide to Pharmacology,BX-795 +CDK2,430.0,ic50,Guide to Pharmacology,BX-795 +CHEK1,510.0,ic50,Guide to Pharmacology,BX-795 +GSK3B,620.0,ic50,Guide to Pharmacology,BX-795 +IKBKE,41.0,ic50,"Guide to Pharmacology, ChEMBL",BX-795 +KDR,1100.0,ic50,Guide to Pharmacology,BX-795 +ABCC4,133000.0,ic50,ChEMBL,Metronidazole +CACNA1C,177900.0,ic50,ChEMBL,Metronidazole +CYP51A1,200000.0,ic50,ChEMBL,Metronidazole +ABCC4,133000.0,ic50,ChEMBL,Temozolomide +ABL1,100000.0,ic50,ChEMBL,Temozolomide +AXL,3.0,ic50,ChEMBL,BMS-794833 +FLT3,3.0,ic50,ChEMBL,BMS-794833 +KDR,15.0,ic50,ChEMBL,BMS-794833 +MET,1.7,ic50,ChEMBL,BMS-794833 +ABCC4,133000.0,ic50,ChEMBL,Emtricitabine +ABCC4,133000.0,ic50,ChEMBL,Cladribine +NISCH,3.5,ic50,ChEMBL,Moxonidine +ABCC4,27300.0,ic50,ChEMBL,Dasatinib +ABCG2,2000.0,ic50,ChEMBL,Dasatinib +ABL1,3.1,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Dasatinib +AKT1,50000.0,ic50,ChEMBL,Dasatinib +AURKA,2633.0,ic50,ChEMBL,Dasatinib +AURKB,6485.0,ic50,ChEMBL,Dasatinib +BTK,4.0,ic50,ChEMBL,Dasatinib +CACNA1C,251189.0,ic50,ChEMBL,Dasatinib +CDK2,5000.0,ic50,ChEMBL,Dasatinib +CSF1R,7.4,ic50,ChEMBL,Dasatinib +DDR1,4.8,ic50,"Curated from the literature by BindingDB, ChEMBL",Dasatinib +EGFR,322.0,ic50,ChEMBL,Dasatinib +EPHA2,137.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Dasatinib +ERBB2,710.0,ic50,ChEMBL,Dasatinib +FGFR1,880.0,ic50,ChEMBL,Dasatinib +FRK,10.0,ic50,US Patent,Dasatinib +HCK,10.0,ic50,US Patent,Dasatinib +IGF1R,50000.0,ic50,ChEMBL,Dasatinib +INSR,50000.0,ic50,ChEMBL,Dasatinib +ITK,228.0,ic50,ChEMBL,Dasatinib +KCND3,316228.0,ic50,ChEMBL,Dasatinib +KDR,2180.0,ic50,ChEMBL,Dasatinib +KIT,7.7,ic50,"ChEMBL, US Patent",Dasatinib +LCK,1.5,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Dasatinib +LYN,5.6,ic50,"ChEMBL, US Patent",Dasatinib +MAP2K1,1700.0,ic50,ChEMBL,Dasatinib +MAPK14,285.0,"ec50, ic50",ChEMBL,Dasatinib +MTOR,5500.0,ic50,"ChEMBL, US Patent",Dasatinib +PDGFRB,28.0,ic50,ChEMBL,Dasatinib +PRKCA,50000.0,ic50,ChEMBL,Dasatinib +PTK6,9.0,ic50,"ChEMBL, US Patent",Dasatinib +RAF1,164.0,ic50,ChEMBL,Dasatinib +RET,491.5,ic50,"ChEMBL, US Patent",Dasatinib +RPS6KA1,20000.0,ic50,ChEMBL,Dasatinib +SCN5A,249053.5,ic50,ChEMBL,Dasatinib +SRC,0.95,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Dasatinib +SYK,4820.0,ic50,ChEMBL,Dasatinib +ABCC4,133000.0,ic50,ChEMBL,Famciclovir +AKT1,13.0,ic50,ChEMBL,PF-04691502 +MTOR,11.95,ic50,ChEMBL,PF-04691502 +PIK3CA,4.074999999999999,ic50,"ChEMBL, US Patent",PF-04691502 +PIK3CD,1.6,ic50,ChEMBL,PF-04691502 +PIK3CG,1.9,ic50,ChEMBL,PF-04691502 +HDAC1,1000.0,ic50,ChEMBL,BIIB021 +HSP90AA1,38.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",BIIB021 +HSP90AB1,30.0,"ec50, ic50","D3R, ChEMBL, Curated from the literature by BindingDB",BIIB021 +RFC1,0.69,ic50,ChEMBL,Pralatrexate +ABCC4,133000.0,ic50,ChEMBL,Methotrexate +G6PD,114000.0,ic50,Curated from the literature by BindingDB,Methotrexate +GART,20000.0,ic50,ChEMBL,Methotrexate +PGD,142000.0,ic50,Curated from the literature by BindingDB,Methotrexate +RFC1,12.0,ic50,ChEMBL,Methotrexate +TYMS,29000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Methotrexate +ABCC4,133000.0,ic50,ChEMBL,Clofarabine +ADORA1,1000.0,ic50,ChEMBL,Roflumilast +ADORA2A,1000.0,ic50,ChEMBL,Roflumilast +PDE10A,200000.0,ic50,Curated from the literature by BindingDB,Roflumilast +PDE1B,200000.0,ic50,Curated from the literature by BindingDB,Roflumilast +PDE3A,100000.0,ic50,ChEMBL,Roflumilast +PDE3B,200000.0,ic50,Curated from the literature by BindingDB,Roflumilast +PDE4A,0.59,ic50,ChEMBL,Roflumilast +PDE4B,0.8200000000000001,ic50,"Curated from the literature by BindingDB, ChEMBL",Roflumilast +PDE4D,0.68,ic50,"Curated from the literature by BindingDB, ChEMBL",Roflumilast +PDE5A,17000.0,ic50,Curated from the literature by BindingDB,Roflumilast +ABCG2,2000.0,ic50,ChEMBL,Bosutinib +ABL1,1.1,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Bosutinib +ALK,5100.0,ic50,ChEMBL,Bosutinib +AXL,257.0,ic50,ChEMBL,Bosutinib +BTK,2.5,ic50,ChEMBL,Bosutinib +EGFR,53.0,ic50,ChEMBL,Bosutinib +EPHA2,2.0,ic50,Curated from the literature by BindingDB,Bosutinib +FRK,2.2,ic50,"Guide to Pharmacology, ChEMBL",Bosutinib +HCK,3.2,ic50,ChEMBL,Bosutinib +KIT,1476.5,ic50,ChEMBL,Bosutinib +LCK,1.3,ic50,ChEMBL,Bosutinib +LYN,8.0,ic50,"Guide to Pharmacology, ChEMBL",Bosutinib +MAP2K1,1.0,ic50,ChEMBL,Bosutinib +NTRK1,22.0,ic50,ChEMBL,Bosutinib +NTRK2,27.0,ic50,ChEMBL,Bosutinib +SRC,1.8,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Bosutinib +SYK,52.0,ic50,ChEMBL,Bosutinib +TEK,1191.0,ic50,ChEMBL,Bosutinib +PDE1B,310000.0,ic50,ChEMBL,Milrinone +PDE3A,795.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Milrinone +PDE3B,1000.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Milrinone +PDE4B,6000.0,ic50,ChEMBL,Milrinone +PDE5A,50370.0,ic50,"Guide to Pharmacology, ChEMBL",Milrinone +PTGS1,4700.0,ic50,ChEMBL,Milrinone +JAK2,5.0,ic50,"ChEMBL, US Patent",INCB018424 (S) +MLST8,1.0,ic50,ChEMBL,INK 128 +MTOR,1.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",INK 128 +PIK3CA,209.5,ic50,"Guide to Pharmacology, ChEMBL",INK 128 +PIK3CD,215.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",INK 128 +PIK3CG,210.5,ic50,"Guide to Pharmacology, ChEMBL, US Patent",INK 128 +PIK3R1,550.0,ic50,US Patent,INK 128 +SEC13,1.0,ic50,ChEMBL,INK 128 +AKT1,3.0,ic50,"Curated from the literature by BindingDB, ChEMBL",CCT128930 +AKT2,6.0,ic50,ChEMBL,CCT128930 +GSK3B,1830.0,ic50,ChEMBL,CCT128930 +ROCK2,1000.0,ic50,"ChEMBL, US Patent",CCT128930 +RPS6KB1,120.0,ic50,ChEMBL,CCT128930 +ABCC4,133000.0,ic50,ChEMBL,Azathioprine +CACNA1C,1421909.0,ic50,ChEMBL,Lamotrigine +SCN10A,97000.0,ic50,ChEMBL,Lamotrigine +SCN5A,62000.0,ic50,ChEMBL,Lamotrigine +BRD2,150.0,ic50,"Guide to Pharmacology, ChEMBL",I-BET-762 +BRD3,160.0,ic50,"Guide to Pharmacology, ChEMBL",I-BET-762 +BRD4,126.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",I-BET-762 +DHODH,144000.0,ic50,ChEMBL,Cinchophen +BRAF,16000.0,ic50,ChEMBL,RepSox +CDK2,100000.0,ic50,ChEMBL,RepSox +ITK,16000.0,ic50,ChEMBL,RepSox +TGFBR1,20.0,ic50,ChEMBL,RepSox +GSK3B,300000.0,ec50,PubChem,Fludarabine phosphate +ABCC4,5150.0,ic50,ChEMBL,Dipyridamole +ABCG2,6400.0,ic50,ChEMBL,Dipyridamole +HSP90AA1,21068.2,ic50,PubChem,Dipyridamole +PDE1B,72500.0,ic50,ChEMBL,Dipyridamole +PDE3A,43000.0,ic50,ChEMBL,Dipyridamole +PDE4B,500.0,ic50,ChEMBL,Dipyridamole +PDE5A,520.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Dipyridamole +SLC29A1,144.8,ic50,Curated from the literature by BindingDB,Dipyridamole +ABCC4,133000.0,ic50,ChEMBL,Nelarabine +ABCC4,133000.0,ic50,ChEMBL,Ganciclovir +ABCC4,133000.0,ic50,ChEMBL,Telbivudine +CACNA1C,713900.0,ic50,ChEMBL,Telbivudine +SCN5A,3162278.0,ic50,ChEMBL,Telbivudine +ABCC4,133000.0,ic50,ChEMBL,FT-207 +ABCC4,133000.0,ic50,ChEMBL,Methimazole +CYP51A1,200000.0,ic50,ChEMBL,Methimazole +ABCC4,133000.0,ic50,ChEMBL,Clozapine +ADRA1A,160.0,ic50,ChEMBL,Clozapine +CACNA1C,3600.0,ic50,ChEMBL,Clozapine +CHRM1,9.4,"ec50, ic50",ChEMBL,Clozapine +CHRM2,10000.0,ec50,ChEMBL,Clozapine +CHRM3,10000.0,ec50,ChEMBL,Clozapine +DRD2,206.0,ic50,"ChEMBL, US Patent",Clozapine +DRD3,450.0,ic50,ChEMBL,Clozapine +DRD4,55.0,ic50,ChEMBL,Clozapine +HTR1A,150.0,ic50,ChEMBL,Clozapine +HTR1B,2500.0,ic50,ChEMBL,Clozapine +HTR2A,12.0,ic50,ChEMBL,Clozapine +HTR2C,10.0,ic50,ChEMBL,Clozapine +HTR6,20.0,ic50,ChEMBL,Clozapine +HTR7,3.86,ic50,US Patent,Clozapine +SLC6A4,10000.0,ic50,ChEMBL,Clozapine +ABCC4,133000.0,ic50,ChEMBL,Famotidine +ABCG2,69100.0,ic50,ChEMBL,Atazanavir +UGT1A1,600.0,ic50,"ChEMBL, US Patent",Atazanavir +AKR1B1,500000.0,ic50,ChEMBL,Coumarin +MCL1,24380.0,ic50,ChEMBL,Coumarin +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,Coumarin +XPO1,25000.0,ic50,ChEMBL,Coumarin +AR,200.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",ARN-509 +ABCC4,133000.0,ic50,ChEMBL,Brinzolamide +CA2,3.2,ic50,"Curated from the literature by BindingDB, ChEMBL",Brinzolamide +CA4,45.15,ic50,"Curated from the literature by BindingDB, ChEMBL",Brinzolamide +ADRB2,10000.0,ec50,Guide to Pharmacology,Mirabegron +ABCC4,133000.0,ic50,ChEMBL,Mesna +CA1,130000.0,ic50,ChEMBL,4-Aminosalicylate +CA2,750000.0,ic50,ChEMBL,4-Aminosalicylate +ESR2,10271.624366,ic50,PubChem,4-Aminosalicylate +ACHE,3013006.02,ic50,ChEMBL,Choline +ACHE,346000.0,ic50,ChEMBL,Salicylate +AKR1B1,1000000.0,ic50,ChEMBL,Salicylate +CA1,560000.0,ic50,ChEMBL,Salicylate +CA2,680000.0,ic50,ChEMBL,Salicylate +PTGS1,270000.0,ic50,ChEMBL,Salicylate +PTGS2,40000.0,ic50,ChEMBL,Salicylate +ABCC4,133000.0,ic50,ChEMBL,Allopurinol +XDH,3500.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Allopurinol +ABCC4,133000.0,ic50,ChEMBL,Clomipramine +CACNA1B,9000.0,ic50,ChEMBL,Clomipramine +PSMA6,12400.0,ec50,Curated from the literature by BindingDB,Clomipramine +SCN1A,10000.0,ic50,ChEMBL,Clomipramine +SLC6A2,65.0,ic50,ChEMBL,Clomipramine +SLC6A3,2777.0,ic50,ChEMBL,Clomipramine +SLC6A4,70.0,ic50,ChEMBL,Clomipramine +SCN1A,10000.0,ic50,ChEMBL,Biperiden +SCN1A,28000.0,ic50,ChEMBL,Dicyclomine +ABCC4,133000.0,ic50,ChEMBL,Amoxapine +CACNA1B,27000.0,ic50,ChEMBL,Amoxapine +ADRA1A,1980.0,ic50,ChEMBL,Vilazodone +ADRA2A,6000.0,ic50,ChEMBL,Vilazodone +DRD2,666.0,ic50,Guide to Pharmacology,Vilazodone +DRD3,71.0,ic50,Guide to Pharmacology,Vilazodone +HRH1,317.0,ic50,Guide to Pharmacology,Vilazodone +HTR1A,0.2,"ec50, ic50","Guide to Pharmacology, ChEMBL",Vilazodone +HTR1B,17500.0,"ec50, ic50",ChEMBL,Vilazodone +HTR1D,4000.0,ic50,ChEMBL,Vilazodone +HTR4,252.0,ic50,Guide to Pharmacology,Vilazodone +SLC6A2,158.0,ic50,ChEMBL,Vilazodone +SLC6A3,295.0,ic50,ChEMBL,Vilazodone +SLC6A4,0.4,ic50,ChEMBL,Vilazodone +BRD2,500.0,ic50,"Guide to Pharmacology, ChEMBL",I-BET151 +BRD3,250.0,ic50,"Guide to Pharmacology, ChEMBL",I-BET151 +BRD4,165.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",I-BET151 +PDE4B,3981.07,ic50,ChEMBL,I-BET151 +ABCC4,133000.0,ic50,ChEMBL,Epirubicin +ABCC4,133000.0,ic50,ChEMBL,Rizatriptan +HTR1A,320.0,ic50,ChEMBL,Rizatriptan +HTR1B,41.0,ic50,ChEMBL,Rizatriptan +HTR1D,9.7,"ec50, ic50",ChEMBL,Rizatriptan +HTR2A,7943.28,ic50,ChEMBL,Rizatriptan +HTR2C,8650.0,ic50,ChEMBL,Rizatriptan +HTR3A,10000.0,ic50,ChEMBL,Rizatriptan +TAAR1,3631.5,"ec50, ic50",PubChem,Betahistine +ABCC4,7430.0,ic50,ChEMBL,Amsacrine +TOP2A,5470.0,"ec50, ic50",ChEMBL,Amsacrine +TOP2B,6880.0,"ec50, ic50",ChEMBL,Amsacrine +PTAFR,50000.0,ic50,ChEMBL,Azatadine +HRH1,1.9,"ec50, ic50",ChEMBL,Pyrilamine +ABCC4,45800.0,ic50,ChEMBL,Quinidine +CACNA1C,13110.0,ic50,ChEMBL,Quinidine +SCN1A,3200.0,ic50,ChEMBL,Quinidine +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,Quinidine +ADRA1A,183.5,ec50,ChEMBL,Oxymetazoline +ADRA1B,15065.5,ec50,ChEMBL,Oxymetazoline +ADRA1D,15065.5,ec50,ChEMBL,Oxymetazoline +ADRA2A,3.3,ec50,ChEMBL,Oxymetazoline +HTR1A,248.0,ec50,PubChem,Oxymetazoline +HTR1D,137.0,ec50,ChEMBL,Oxymetazoline +ABCC4,133000.0,ic50,ChEMBL,Prochlorperazine +MCL1,3773.276395,ic50,PubChem,Prochlorperazine +NR1H4,45000.0,ec50,ChEMBL,Alpha-hydroxydeoxycholic acid +ABCC4,133000.0,ic50,ChEMBL,Bromopride +ABCG2,118000.0,ic50,ChEMBL,Chloroguanide +TAAR1,10000.0,ec50,ChEMBL,Chloroguanide +ABCC4,133000.0,ic50,ChEMBL,Ciprofloxacin +TOP2A,126800.0,"ec50, ic50",ChEMBL,Ciprofloxacin +TOP2B,754.0,ic50,ChEMBL,Ciprofloxacin +ACHE,890.0,ic50,ChEMBL,Clebopride +ABCC4,133000.0,ic50,ChEMBL,Clofibrate +PPARA,55000.0,ec50,ChEMBL,Clofibrate +PPARG,500000.0,ec50,ChEMBL,Clofibrate +ABCC4,133000.0,ic50,ChEMBL,Dapsone +MPO,420.0,ic50,ChEMBL,Dapsone +PRKCA,11000.0,ic50,ChEMBL,Dequalinium +ABCC4,133000.0,ic50,ChEMBL,Desipramine +CACNA1B,11000.0,ic50,ChEMBL,Desipramine +SCN1A,2400.0,ic50,ChEMBL,Desipramine +SCN5A,1520.0,ic50,ChEMBL,Desipramine +SLC6A2,3.3499999999999996,ic50,ChEMBL,Desipramine +SLC6A3,64950.0,ic50,ChEMBL,Desipramine +SLC6A4,108.0,ic50,ChEMBL,Desipramine +SCN1A,10000.0,ic50,ChEMBL,Dexpropranolol +ABCC4,133000.0,ic50,ChEMBL,Omeprazole +ABCG2,17600.0,ic50,ChEMBL,Omeprazole +ATP4A,501.0,ic50,ChEMBL,Omeprazole +MCL1,3144.812063,ic50,PubChem,Omeprazole +UGT1A1,56000.0,ic50,Curated from the literature by BindingDB,Omeprazole +CA1,3380.0,ic50,ChEMBL,Diflunisal (no structure) +CA2,2700.0,ic50,ChEMBL,Diflunisal (no structure) +TTR,6600.0,"ec50, ic50",ChEMBL,Diflunisal (no structure) +SCN1A,10000.0,ic50,ChEMBL,Doxepin +ACHE,780.0,ic50,ChEMBL,Edrophonium +BCHE,1370000.0,ic50,ChEMBL,Edrophonium +ALOX5,26000.0,ic50,ChEMBL,Eugenol (no structure) +AR,19000.0,ic50,ChEMBL,Eugenol (no structure) +PTGS1,11000.0,ic50,ChEMBL,Eugenol (no structure) +PTGS2,129000.0,ic50,ChEMBL,Eugenol (no structure) +TRPA1,168912.0,ec50,ChEMBL,Eugenol (no structure) +HTR1A,40000.0,ic50,PubChem,Fenbendazole +CASP3,1200.0,ic50,Curated from the literature by BindingDB,Fenbufen (no structure) +ABCC4,133000.0,ic50,ChEMBL,Fluorescein +ABCC4,133000.0,ic50,ChEMBL,Fluphenazine +KCNK2,4700.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB",Fluphenazine +SCN1A,3700.0,ic50,ChEMBL,Fluphenazine +TYMS,290000.0,ic50,ChEMBL,Folic acid +ESR1,2161.56,ic50,PubChem,Hexachlorophene +ESR2,98.273886,ic50,PubChem,Hexachlorophene +MCL1,14833.19604,ic50,PubChem,Hexachlorophene +MIF,6000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Hexachlorophene +ALOX5,3700.0,ic50,ChEMBL,Hexylresorcinol +TYR,47280.0,ic50,ChEMBL,Hexylresorcinol +ABCC4,83200.0,ic50,ChEMBL,Irbesartan +AGTR1,6.0,ic50,ChEMBL,Irbesartan +ABCC4,133000.0,ic50,ChEMBL,Mafenide +CA2,4000.0,ic50,ChEMBL,Mafenide +CA5A,27600.0,ic50,ChEMBL,Mafenide +ABCC4,15500.0,ic50,ChEMBL,Mebendazole +ABL1,5000.0,ic50,ChEMBL,Mebendazole +KDR,4300.0,ic50,ChEMBL,Mebendazole +SRC,10000.0,ic50,ChEMBL,Mebendazole +CHRNA1,1500.0,ic50,Guide to Pharmacology,Mecamylamine +CHRNA7,15600.0,ic50,Guide to Pharmacology,Mecamylamine +ABCC4,133000.0,ic50,ChEMBL,Melphalan +HTR1A,1765.75,ec50,"PubChem, ChEMBL",Metergoline +ABCC4,133000.0,ic50,ChEMBL,Metformin +DPP4,29000.0,ic50,ChEMBL,Metformin +ACHE,85000.0,ic50,ChEMBL,Minaprine +PRKACG,100000.0,ic50,ChEMBL,Minaprine +PRKCA,100000.0,ic50,ChEMBL,Minaprine +ESR1,24673.94,ic50,PubChem,Molsidomine +ABL1,100000.0,ic50,ChEMBL,Niclosamide +AKT1,59400.0,ic50,ChEMBL,Niclosamide +AURKA,54100.0,ic50,ChEMBL,Niclosamide +BRAF,100000.0,ic50,ChEMBL,Niclosamide +EGFR,10500.0,ic50,ChEMBL,Niclosamide +FGFR1,13100.0,ic50,ChEMBL,Niclosamide +FLT3,100000.0,ic50,ChEMBL,Niclosamide +GSK3B,77500.0,ic50,ChEMBL,Niclosamide +JAK2,55000.0,ic50,ChEMBL,Niclosamide +KDR,23100.0,ic50,ChEMBL,Niclosamide +KIT,27800.0,ic50,ChEMBL,Niclosamide +LYN,23800.0,ic50,ChEMBL,Niclosamide +MAPK1,100000.0,ic50,ChEMBL,Niclosamide +PDGFRB,100000.0,ic50,ChEMBL,Niclosamide +PRKCA,100000.0,ic50,ChEMBL,Niclosamide +SRC,10250.0,ic50,ChEMBL,Niclosamide +TEK,67800.0,ic50,ChEMBL,Niclosamide +AR,600.0,ic50,ChEMBL,Nilutamide +ABCC4,133000.0,ic50,ChEMBL,Norfloxacin +BRD4,980.0,ic50,ChEMBL,Norfloxacin +ABCC4,133000.0,ic50,ChEMBL,Norgestrel +PGR,1.0,ec50,ChEMBL,Norgestrel +ABCC4,23130.0,ic50,ChEMBL,Papaverine +ACHE,24330.0,ic50,ChEMBL,Papaverine +PDE10A,39.0,ic50,"Guide to Pharmacology, ChEMBL",Papaverine +PDE1B,15300.0,ic50,ChEMBL,Papaverine +PDE3A,917.0,ic50,"Guide to Pharmacology, ChEMBL",Papaverine +PDE3B,1030.0,ic50,"Guide to Pharmacology, ChEMBL",Papaverine +PDE4A,1600.0,ic50,ChEMBL,Papaverine +PDE4D,1400.0,ic50,ChEMBL,Papaverine +PDE5A,8800.0,ic50,ChEMBL,Papaverine +ABCG2,1000.0,ec50,ChEMBL,Pargyline +MAOA,4034.0,ic50,ChEMBL,Pargyline +MAOB,169.0,ic50,"ChEMBL, US Patent",Pargyline +ABCC4,133000.0,ic50,ChEMBL,Perphenazine +DRD2,0.3,ic50,ChEMBL,Perphenazine +ABCC4,12500.0,ic50,ChEMBL,Prazosin +ADRA1A,1.2,ic50,ChEMBL,Prazosin +ADRA1D,0.88,ic50,ChEMBL,Prazosin +SCN1A,10100.0,ic50,ChEMBL,Prazosin +ACHE,1445.0,ic50,ChEMBL,Propoxur +CACNA1B,14000.0,ic50,ChEMBL,Protryptyline +SCN1A,10000.0,ic50,ChEMBL,Protryptyline +SLC6A2,2.8,ic50,"Guide to Pharmacology, ChEMBL",Protryptyline +BCHE,3600.0,ic50,ChEMBL,Saccharin +CYP51A1,200000.0,ic50,ChEMBL,Sulfaphenazole +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,Sulfaphenazole +ALDH2,320.0,ic50,ChEMBL,Thiram +BBOX1,14000.0,ic50,ChEMBL,Thiram +FAAH,44668.36,ic50,ChEMBL,Thiram +JAK2,223.0,ic50,PubChem,Thiram +MDM2,180.0,ec50,PubChem,Thiram +ABCC4,133000.0,ic50,ChEMBL,Tiapride +ABCC4,133000.0,ic50,ChEMBL,Ticlopidine +ABCC4,133000.0,ic50,ChEMBL,Trazodone +DRD2,4485.0,ic50,ChEMBL,Trazodone +HTR1A,785.0,ec50,ChEMBL,Trazodone +HTR2A,243.0,ic50,ChEMBL,Trazodone +IDO1,498700.0,ic50,ChEMBL,Tryptophan +MPO,2250.0,ic50,ChEMBL,Tryptophan +XDH,60000.0,ic50,US Patent,Tryptophan +HNF4A,10866.0,ic50,PubChem,Carbetapentane +CA1,395000.0,ic50,Curated from the literature by BindingDB,Metamizole +CA2,356000.0,ic50,Curated from the literature by BindingDB,Metamizole +CACNA1C,398107.0,ic50,ChEMBL,Paliperidone +DRD2,8.29,ic50,ChEMBL,Paliperidone +HTR1A,10000.0,ec50,ChEMBL,Paliperidone +HTR2A,5.2,ic50,ChEMBL,Paliperidone +KCND3,63096.0,ic50,ChEMBL,Paliperidone +SCN5A,91804.0,ic50,ChEMBL,Paliperidone +ABCC4,133000.0,ic50,ChEMBL,Indinavir +ALOX5,160.0,ic50,ChEMBL,Nordihydroguaiaretic acid +ESR1,22193.67,ic50,PubChem,Nordihydroguaiaretic acid +G6PD,80000.0,ic50,PubChem,Nordihydroguaiaretic acid +HSP90AA1,16311.6,ic50,PubChem,Nordihydroguaiaretic acid +PTGS2,50000.0,ic50,ChEMBL,Nordihydroguaiaretic acid +TRPA1,35000.0,ec50,ChEMBL,Nordihydroguaiaretic acid +TTR,8500.0,ec50,ChEMBL,Nordihydroguaiaretic acid +ABCC4,133000.0,ic50,ChEMBL,Colchicine +F10,38.125,ic50,ChEMBL,Colchicine +HDAC1,50000.0,ic50,ChEMBL,Colchicine +HDAC2,50000.0,ic50,ChEMBL,Colchicine +HDAC3,50000.0,ic50,ChEMBL,Colchicine +PIM1,4300.0,ic50,ChEMBL,Colchicine +TUBB,3470.5,ic50,"Guide to Pharmacology, ChEMBL",Colchicine +ABCC4,133000.0,ic50,ChEMBL,Diatrizoic acid +MTOR,1.600000011920929,ic50,"Guide to Pharmacology, ChEMBL",Gedatolisib +PIK3CA,0.4000000029802322,ic50,"Guide to Pharmacology, ChEMBL",Gedatolisib +PIK3CD,8.0,ic50,ChEMBL,Gedatolisib +PIK3CG,8.5,ic50,ChEMBL,Gedatolisib +CACNA1C,30000.0,ic50,ChEMBL,Omarigliptin +DPP4,2.1,ic50,"ChEMBL, US Patent",Omarigliptin +SCN5A,30000.0,ic50,ChEMBL,Omarigliptin +PTGER2,4.0,"ec50, ic50",ChEMBL,Prostaglandin E2 +PTGER3,2.5,"ec50, ic50",ChEMBL,Prostaglandin E2 +PTGER4,3.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Prostaglandin E2 +PTGFR,250.0,ec50,ChEMBL,Prostaglandin E2 +ADRA2A,226.5,ec50,ChEMBL,Rilmenidine +ADRA2B,724.0,ec50,ChEMBL,Rilmenidine +ADRA2C,191.0,ec50,ChEMBL,Rilmenidine +MAPK11,98.0,ic50,"Guide to Pharmacology, ChEMBL",SCIO 469 +MAPK14,10.0,ic50,"Guide to Pharmacology, ChEMBL",SCIO 469 +MAPK13,7736.0,ic50,"ChEMBL, US Patent",AMG 548 +MAPK14,35.0,"ec50, ic50",ChEMBL,AMG 548 +ABL1,1048.0,ic50,ChEMBL,NVP-TAE 684 +ALK,3.7,"ec50, ic50","ChEMBL, US Patent",NVP-TAE 684 +CSF1R,50.0,ic50,ChEMBL,NVP-TAE 684 +FGFR1,1108.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +FGFR3,1000.0,ec50,ChEMBL,NVP-TAE 684 +FLT1,872.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +FLT3,500.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +IGF1R,0.35,ic50,ChEMBL,NVP-TAE 684 +INSR,31.85,"ec50, ic50",ChEMBL,NVP-TAE 684 +JAK2,1505.0,ic50,ChEMBL,NVP-TAE 684 +KDR,1561.5,"ec50, ic50",ChEMBL,NVP-TAE 684 +KIT,1000.0,ec50,ChEMBL,NVP-TAE 684 +LCK,1000.0,ec50,ChEMBL,NVP-TAE 684 +LYN,1308.0,ic50,ChEMBL,NVP-TAE 684 +MET,1667.0,ic50,ChEMBL,NVP-TAE 684 +NTRK2,212009.0,ic50,ChEMBL,NVP-TAE 684 +NTRK3,1000.0,ec50,ChEMBL,NVP-TAE 684 +PDGFRB,2110.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +RET,1192.5,"ec50, ic50",ChEMBL,NVP-TAE 684 +ROS1,2.0,ic50,ChEMBL,NVP-TAE 684 +SRC,1073.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +TEK,1167.0,"ec50, ic50",ChEMBL,NVP-TAE 684 +ZAP70,1598.0,ic50,ChEMBL,NVP-TAE 684 +PTGER4,2.9,ic50,ChEMBL,MK-2894 +ABCG2,18700.0,ic50,ChEMBL,Delavirdine +BRAF,540.0,ic50,ChEMBL,CHEMBL410295 +BTK,410.0,ic50,ChEMBL,CHEMBL410295 +ITK,20000.0,ic50,ChEMBL,CHEMBL410295 +JAK3,150.0,ic50,ChEMBL,CHEMBL410295 +KDR,5100.0,ic50,ChEMBL,CHEMBL410295 +KIT,560.0,ic50,ChEMBL,CHEMBL410295 +LCK,803.5,ic50,ChEMBL,CHEMBL410295 +LYN,21.0,ic50,ChEMBL,CHEMBL410295 +MAPK14,10000.0,ic50,ChEMBL,CHEMBL410295 +MAPK3,100000.0,ic50,ChEMBL,CHEMBL410295 +MET,10000.0,ic50,ChEMBL,CHEMBL410295 +SRC,120.0,ic50,ChEMBL,CHEMBL410295 +SYK,200.0,ic50,ChEMBL,CHEMBL410295 +TEK,750.0,ic50,ChEMBL,CHEMBL410295 +ZAP70,1500.0,ic50,ChEMBL,CHEMBL410295 +MAPK14,1160.0,ic50,"Guide to Pharmacology, ChEMBL",SKF-86002 +ABL1,1000.0,ic50,ChEMBL,LOXO-101 +NTRK1,5.75,ic50,"Guide to Pharmacology, ChEMBL, US Patent",LOXO-101 +NTRK2,2.75,ic50,"ChEMBL, US Patent",LOXO-101 +NTRK3,1.9,ic50,"ChEMBL, US Patent",LOXO-101 +MLST8,2.0,ic50,ChEMBL,Torin 1 +MTOR,0.29,ic50,"Guide to Pharmacology, ChEMBL",Torin 1 +PIK3C3,533.0,ic50,ChEMBL,Torin 1 +PIK3CA,1800.0,ec50,ChEMBL,Torin 1 +PIK3CG,171.0,ic50,ChEMBL,Torin 1 +PIK3R1,407.0,ic50,ChEMBL,Torin 1 +SEC13,2.0,ic50,ChEMBL,Torin 1 +KDR,670.0,ic50,Curated from the literature by BindingDB,AZM475271 +SRC,7.5,ic50,"Curated from the literature by BindingDB, ChEMBL",AZM475271 +PTPN1,62400.0,ic50,ChEMBL,Estramustine +TLR7,750.0,ec50,"Guide to Pharmacology, ChEMBL, US Patent",Resiquimod +TLR8,4500.0,ec50,"Guide to Pharmacology, ChEMBL, US Patent",Resiquimod +ABCC4,133000.0,ic50,ChEMBL,Sertindole +CACNA1C,7600.0,ic50,ChEMBL,Sertindole +KCNA5,2000.0,ic50,ChEMBL,Sertindole +BRAF,1895.0,ic50,Guide to Pharmacology,MLN 2480 +ROCK1,13110.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",SLx-2119 +ROCK2,100.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",SLx-2119 +NR3C1,14.0,ic50,ChEMBL,Podophyllotoxin +ABCC4,133000.0,ic50,ChEMBL,Guanfacine +CHRM1,0.126,ic50,ChEMBL,Glycopyrrolate +CHRM2,0.3295,ic50,ChEMBL,Glycopyrrolate +CHRM3,0.251,ic50,ChEMBL,Glycopyrrolate +CHRM5,0.2,ic50,ChEMBL,Glycopyrrolate +PTGS2,5.0,ic50,ChEMBL,Parecoxib +IDH1,23.0,"ec50, ic50","ChEMBL, US Patent",Ivosidenib +BTK,1.0,ic50,ChEMBL,Olmutinib +EGFR,18.0,ic50,ChEMBL,Olmutinib +ERBB2,10.0,ic50,ChEMBL,Olmutinib +TBXA2R,770.0,ic50,ChEMBL,Laropiprant +AURKA,729.5,ic50,ChEMBL,GSK-1070916 +AURKB,5.0,ic50,ChEMBL,GSK-1070916 +FGFR1,76.0,ic50,ChEMBL,GSK-1070916 +FLT1,42.0,ic50,ChEMBL,GSK-1070916 +FLT4,74.0,ic50,ChEMBL,GSK-1070916 +TEK,59.0,ic50,ChEMBL,GSK-1070916 +TYMP,30.0,ic50,ChEMBL,Tipiracil +HTR1A,631.0,ec50,ChEMBL,Flibanserin +DPP4,324150.0,ic50,ChEMBL,Bestatin +HDAC1,100000.0,ic50,ChEMBL,Bestatin +MMP2,156000.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Bestatin +ABCC4,133000.0,ic50,ChEMBL,Imiquimod +TLR7,8750.0,ec50,"Guide to Pharmacology, ChEMBL",Imiquimod +TLR8,270000.0,ec50,ChEMBL,Imiquimod +CA1,619.0,ic50,"ChEMBL, US Patent",Dichlorphenamide +CA2,38.0,ic50,ChEMBL,Dichlorphenamide +CA4,380.0,ic50,ChEMBL,Dichlorphenamide +ABCC4,133000.0,ic50,ChEMBL,Neostigmine +ACHE,45.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Neostigmine +BCHE,8550.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Neostigmine +PTGS1,23750.0,ic50,ChEMBL,Loxoprofen +PTGS2,11800.0,ic50,ChEMBL,Loxoprofen +ABCC4,133000.0,ic50,ChEMBL,Ciclesonide +ABCC4,133000.0,ic50,ChEMBL,Aceclofenac +TTR,170000.0,ic50,ChEMBL,Aceclofenac +CYP19A1,53200.0,ic50,ChEMBL,Eicosapentaenoic Acid +F3,78000.0,ic50,ChEMBL,Eicosapentaenoic Acid +PPARA,1100.0,ic50,ChEMBL,Eicosapentaenoic Acid +PPARG,1600.0,ic50,ChEMBL,Eicosapentaenoic Acid +ADRA1A,0.32,"ec50, ic50",ChEMBL,Tamsulosin +ADRA1B,4.2,"ec50, ic50",ChEMBL,Tamsulosin +ADRA1D,0.7749999999999999,ic50,ChEMBL,Tamsulosin +ABCC4,2200.0,ic50,ChEMBL,Amlexanox +IKBKE,5114.5,ic50,ChEMBL,Amlexanox +PDE3A,299000.0,ic50,"Guide to Pharmacology, ChEMBL",Ibudilast +PDE4A,477.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Ibudilast +PDE4B,65.0,ic50,"Guide to Pharmacology, ChEMBL",Ibudilast +PDE4D,166.0,ic50,ChEMBL,Ibudilast +PDE5A,103000.0,ic50,"Guide to Pharmacology, ChEMBL",Ibudilast +CBR1,400.0,ic50,ChEMBL,Triclosan +TTR,53500.0,ic50,ChEMBL,Triclosan +ABCC4,133000.0,ic50,ChEMBL,Diazoxide +KCNJ11,113500.0,"ec50, ic50",ChEMBL,Diazoxide +ABCC4,133000.0,ic50,ChEMBL,Nortriptyline +CACNA1B,10000.0,ic50,ChEMBL,Nortriptyline +RET,3250.0,ic50,US Patent,Nortriptyline +SCN1A,10000.0,ic50,ChEMBL,Nortriptyline +CELA1,10000.0,ic50,ChEMBL,Boceprevir +CMA1,32.0,ic50,ChEMBL,Boceprevir +CTSB,4750.0,ic50,ChEMBL,Boceprevir +CTSL,760.0,ic50,ChEMBL,Boceprevir +PLG,100000.0,ic50,ChEMBL,Boceprevir +NR1H4,180.0,ec50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",INT-747 +MTOR,165.0,ic50,"Guide to Pharmacology, ChEMBL",LY3023414 +PIK3CA,6.099999952316284,ic50,"Guide to Pharmacology, ChEMBL",LY3023414 +PIK3CD,24.0,ic50,"Guide to Pharmacology, ChEMBL",LY3023414 +PIK3CG,30.899999618530273,ic50,"Guide to Pharmacology, ChEMBL",LY3023414 +ABCG2,1500.0,ic50,ChEMBL,CH5424802 +ALK,2.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",CH5424802 +KDR,1400.0,ic50,ChEMBL,CH5424802 +KIT,5000.0,ic50,ChEMBL,CH5424802 +MET,5000.0,ic50,"Guide to Pharmacology, ChEMBL",CH5424802 +RET,20.75,ic50,"ChEMBL, US Patent",CH5424802 +MAPK14,25870.0,ic50,"ChEMBL, US Patent",LY-364947 +TGFBR1,51.0,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",LY-364947 +TGFBR2,400.0,ic50,ChEMBL,LY-364947 +TLR7,30000.0,ec50,ChEMBL,Motolimod +TLR8,100.0,ec50,"Guide to Pharmacology, ChEMBL",Motolimod +DPP4,0.3700000047683716,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Teneligliptin +KIF11,12.0,ic50,ChEMBL,ARRY-520 +XDH,150150.0,ic50,US Patent,Lesinurad +DRD2,10.0,ec50,ChEMBL,Brexpiprazole +BTK,11.0,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Acalabrutinib +EGFR,2756.5,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Acalabrutinib +ERBB2,1000.0,ic50,"Guide to Pharmacology, ChEMBL",Acalabrutinib +ITK,1000.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Acalabrutinib +JAK3,1000.0,ic50,"Guide to Pharmacology, ChEMBL",Acalabrutinib +LCK,1000.0,ec50,"Guide to Pharmacology, US Patent",Acalabrutinib +LYN,1000.0,"ec50, ic50","Guide to Pharmacology, US Patent",Acalabrutinib +SRC,1000.0,ec50,"Guide to Pharmacology, US Patent",Acalabrutinib +IDH1,4950.0,ic50,"ChEMBL, US Patent",Enasidenib +IDH2,319.0,ic50,"ChEMBL, US Patent",Enasidenib +ABCC4,133000.0,ic50,ChEMBL,Plerixafor +CXCR4,156.5,ic50,"Guide to Pharmacology, ChEMBL",Plerixafor +ABCC4,133000.0,ic50,ChEMBL,Amoxicillin Sodium +ALOX5,2250.0,ic50,ChEMBL,Curcumin +EGFR,8600.0,ic50,ChEMBL,Curcumin +F3,200.0,ic50,ChEMBL,Curcumin +HDAC1,115000.0,ic50,ChEMBL,Curcumin +HSD11B1,10242.0,ic50,ChEMBL,Curcumin +HTR4,10000.0,ec50,Curated from the literature by BindingDB,Curcumin +PRKCE,8810.0,ec50,ChEMBL,Curcumin +PTGS1,21945.0,ic50,ChEMBL,Curcumin +PTGS2,87780.0,ic50,"Curated from the literature by BindingDB, ChEMBL",Curcumin +TLR9,11814.0,ic50,PubChem,Curcumin +TOP2A,15000.0,ic50,ChEMBL,Curcumin +ABCC4,133000.0,ic50,ChEMBL,lovastatin +CFTR,50000.0,ec50,PubChem,lovastatin +CYP51A1,200000.0,ic50,ChEMBL,lovastatin +HDAC1,11911.0,ic50,"ChEMBL, US Patent",lovastatin +HDAC2,25933.0,ic50,"ChEMBL, US Patent",lovastatin +HDAC6,16285.0,ic50,"ChEMBL, US Patent",lovastatin +HMGCR,33.5,ic50,"Guide to Pharmacology, ChEMBL, US Patent",lovastatin +ICAM1,19700.0,ic50,ChEMBL,lovastatin +ABCC4,133000.0,ic50,ChEMBL,pravastatin (sodium salt) +HMGCR,30.0,ic50,"Guide to Pharmacology, ChEMBL",pravastatin (sodium salt) +SQLE,10000.0,ic50,ChEMBL,pravastatin (sodium salt) +ESR1,250000.0,ic50,US Patent,Resorcinol +ESR2,250000.0,ic50,US Patent,Resorcinol +TYR,3000000.0,ic50,ChEMBL,Resorcinol +ABCC4,133000.0,ic50,ChEMBL,Sitagliptin phosphate monohydrate +ACE,11000.0,ic50,ChEMBL,Sitagliptin phosphate monohydrate +CACNA1C,50073550.0,ic50,ChEMBL,Sitagliptin phosphate monohydrate +DPP4,19.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Sitagliptin phosphate monohydrate +KCND3,100000000.0,ic50,ChEMBL,Sitagliptin phosphate monohydrate +MME,100000.0,ic50,ChEMBL,Sitagliptin phosphate monohydrate +SCN5A,712642.5,ic50,ChEMBL,Sitagliptin phosphate monohydrate +CASP3,1400.0,ic50,Curated from the literature by BindingDB,indoprofen +GRIA2,35117.0,ec50,ChEMBL,L-Glutamic Acid +GRIA4,4898.0,ec50,ChEMBL,L-Glutamic Acid +GRIN2A,70.0,ic50,ChEMBL,L-Glutamic Acid +ABCC4,133000.0,ic50,ChEMBL,Ebastine +CHRM1,1100.0,ic50,ChEMBL,Ebastine +CHRM2,1000.0,ic50,ChEMBL,Ebastine +DRD2,61.0,ic50,ChEMBL,Ebastine +HTR1A,47.0,ic50,ChEMBL,Ebastine +ABCC4,133000.0,ic50,ChEMBL,Efavirenz +ABCG2,20600.0,ic50,ChEMBL,Efavirenz +ABCC4,133000.0,ic50,ChEMBL,Eplerenone +AR,18500.0,"ec50, ic50",ChEMBL,Eplerenone +ESR1,10000.0,ic50,ChEMBL,Eplerenone +ESR2,100000.0,ic50,ChEMBL,Eplerenone +NR3C1,18000.0,"ec50, ic50",ChEMBL,Eplerenone +NR3C2,240.0,"ec50, ic50",ChEMBL,Eplerenone +PGR,20000.0,"ec50, ic50",ChEMBL,Eplerenone +ABCC4,53000.0,ic50,ChEMBL,Etoricoxib +MAPK14,530.0,ic50,ChEMBL,Etoricoxib +PTGS1,100000.0,ic50,ChEMBL,Etoricoxib +PTGS2,554.0,ic50,"Guide to Pharmacology, ChEMBL",Etoricoxib +PPARA,24000.0,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB",Fenofibric acid +PPARG,50000.0,"ec50, ic50",ChEMBL,Fenofibric acid +PTGS1,950000.0,ic50,ChEMBL,Fenofibric acid +ABCC4,133000.0,ic50,ChEMBL,Mizoribine +GSK3B,300000.0,ec50,PubChem,Mizoribine +GSK3B,10000.0,ic50,ChEMBL,Niraparib (MK-4827) tosylate +PARP1,16.5,"ec50, ic50","Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",Niraparib (MK-4827) tosylate +PARP2,8.55,ic50,"Guide to Pharmacology, ChEMBL",Niraparib (MK-4827) tosylate +PARP3,296.0,ic50,ChEMBL,Niraparib (MK-4827) tosylate +GART,29.6,ic50,ChEMBL,Pemetrexed +RFC1,138.0,ic50,ChEMBL,Pemetrexed +TYMS,11000.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Pemetrexed +HTR2A,27.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",Pimavanserin +HTR2C,91.0,ic50,Curated from the literature by BindingDB,Pimavanserin +ROCK1,51.0,ic50,"Guide to Pharmacology, ChEMBL",Ripasudil (K-115) hydrochloride dihydrate +ROCK2,19.0,ic50,"Guide to Pharmacology, ChEMBL",Ripasudil (K-115) hydrochloride dihydrate +SLC6A1,112.5,ic50,"Guide to Pharmacology, ChEMBL",Tiagabine +MAP2K1,2.5500000000000003,ic50,"Guide to Pharmacology, ChEMBL",Cobimetinib +MAP2K2,199.0,ic50,Guide to Pharmacology,Cobimetinib +AURKA,80.0,ic50,ChEMBL,PKC 412 +CDK2,32.5,ic50,US Patent,PKC 412 +CSF1R,142.0,ic50,ChEMBL,PKC 412 +FLT3,38.5,ic50,"Guide to Pharmacology, ChEMBL",PKC 412 +GSK3B,4636.0,ic50,ChEMBL,PKC 412 +KDR,250.0,ic50,ChEMBL,PKC 412 +KIT,109.0,ic50,ChEMBL,PKC 412 +IDO1,70000.0,ic50,ChEMBL,Dichlorophen +EGLN1,510000.0,ic50,ChEMBL,Butanedioic acid +XDH,92420.0,ic50,ChEMBL,6-Thioguanine +ACHE,100.0,ic50,ChEMBL,8-Hydroxyquinoline +BCHE,100.0,ic50,ChEMBL,8-Hydroxyquinoline +HDAC8,11100.0,ec50,ChEMBL,8-Hydroxyquinoline +HSP90AA1,50000.0,ic50,PubChem,8-Hydroxyquinoline +IDO1,750000.0,ic50,ChEMBL,8-Hydroxyquinoline +MMP2,130000.0,ic50,ChEMBL,8-Hydroxyquinoline +TGFBR1,12.0,ic50,ChEMBL,A 83-01 +SLC6A2,71.0,ic50,Guide to Pharmacology,Zotepine +SLC6A4,7270.0,ic50,Guide to Pharmacology,Zotepine +AR,400.0,ic50,ChEMBL,Pamoic acid disodium salt +PTPN1,310000.0,ic50,ChEMBL,Pamoic acid disodium salt +P2RY12,23.5,ic50,ChEMBL,AZD 1283 +ABCC4,133000.0,ic50,ChEMBL,Enoximone +PDE1B,1000000.0,ic50,ChEMBL,Enoximone +PDE3A,3800.0,ic50,"Guide to Pharmacology, ChEMBL",Enoximone +PDE4B,5000.0,ic50,ChEMBL,Enoximone +HTR1A,99000.0,ec50,PubChem,Dihydroergocristine mesylate +AGTR1,8.1,ic50,ChEMBL,Olmesartan +CYP11B1,15.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Metyrapone +CYP11B2,72.0,ic50,"ChEMBL, US Patent",Metyrapone +CYP17A1,10000.0,ic50,ChEMBL,Metyrapone +CYP19A1,2507.5,ic50,ChEMBL,Metyrapone +ABCC4,133000.0,ic50,ChEMBL,Tenofovir Disoproxil Fumarate +ABCC4,133000.0,ic50,ChEMBL,Nebivolol HCl +AKT1,3.2,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ipatasertib (GDC-0068) +AKT2,18.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ipatasertib (GDC-0068) +AKT3,8.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Ipatasertib (GDC-0068) +ABCC4,133000.0,ic50,ChEMBL,Pazufloxacin mesylate +ABCC4,133000.0,ic50,ChEMBL,Piribedil +ABCC4,8200.0,ic50,ChEMBL,4-Biphenylacetic acid +CASP3,14000.0,ic50,Curated from the literature by BindingDB,4-Biphenylacetic acid +ABCG2,180.0,ic50,ChEMBL,Topiroxostat +XDH,5.3,ic50,ChEMBL,Topiroxostat +ABCG2,11000.0,ic50,ChEMBL,Isavuconazole +CHRM3,10000.0,ic50,ChEMBL,Umeclidinium bromide +ABCC4,133000.0,ic50,ChEMBL,Benznidazole +AURKB,100000.0,ic50,ChEMBL,Benznidazole +DNMT1,7280.0,ic50,PubChem,Cephalothin +ABCC4,133000.0,ic50,ChEMBL,Saxagliptin hydrate +DPP4,3.2,ic50,ChEMBL,Saxagliptin hydrate +AR,4.5,"ec50, ic50","ChEMBL, Curated from the literature by BindingDB",Dihydrotestosterone(DHT) +MGAM,100000.0,ic50,ChEMBL,Dihydrotestosterone(DHT) +NR3C1,540.0,ic50,ChEMBL,Dihydrotestosterone(DHT) +NR3C2,360.0,ic50,ChEMBL,Dihydrotestosterone(DHT) +PGR,7750.0,"ec50, ic50",ChEMBL,Dihydrotestosterone(DHT) +SHBG,13.4,ic50,ChEMBL,Dihydrotestosterone(DHT) +AGTR1,4.5,ic50,ChEMBL,Fimasartan +PDE10A,97600000.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE1B,17900000.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE1C,71000000.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE3A,64000000.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE3B,58800000.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE4A,55.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE4B,110.0,ic50,ChEMBL,Crisaborole (AN2728) +PDE4D,272.5,ic50,ChEMBL,Crisaborole (AN2728) +PDE5A,56100000.0,ic50,ChEMBL,Crisaborole (AN2728) +ABCC4,133000.0,ic50,ChEMBL,Tilorone dihydrochloride +CFTR,40125.0,"ec50, ic50",PubChem,Tilorone dihydrochloride +CHRNA7,2500.0,ec50,ChEMBL,Tilorone dihydrochloride +CHRNB2,10000.0,ec50,ChEMBL,Tilorone dihydrochloride +KCNK2,2750000.0,ec50,Curated from the literature by BindingDB,4-Aminopyridine +DHODH,13000.0,ic50,ChEMBL,Clonixin +G6PD,56000.0,ic50,Curated from the literature by BindingDB,Thiocolchicoside +F10,134000.0,ic50,ChEMBL,Argatroban Monohydrate +F2,38.5,ic50,ChEMBL,Argatroban Monohydrate +PLG,800000.0,ic50,ChEMBL,Argatroban Monohydrate +ALK,7.25,ic50,"ChEMBL, US Patent",Lorlatinib?(PF-6463922) +FRK,53.0,ic50,ChEMBL,Lorlatinib?(PF-6463922) +NTRK1,24.0,ic50,ChEMBL,Lorlatinib?(PF-6463922) +NTRK3,46.0,ic50,ChEMBL,Lorlatinib?(PF-6463922) +ROS1,0.21,ic50,ChEMBL,Lorlatinib?(PF-6463922) +ALK,1.2,ic50,"Guide to Pharmacology, ChEMBL",Gilteritinib (ASP2215) +AXL,5.24,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Gilteritinib (ASP2215) +FLT3,0.3000000119209289,ic50,"Guide to Pharmacology, ChEMBL, US Patent",Gilteritinib (ASP2215) +NTRK1,1.100000023841858,ic50,Guide to Pharmacology,Gilteritinib (ASP2215) +RET,2.550000023841858,ic50,"Guide to Pharmacology, US Patent",Gilteritinib (ASP2215) +ROS1,1.7,ic50,"Guide to Pharmacology, US Patent",Gilteritinib (ASP2215) +MAPK14,14.0,ic50,ChEMBL,Pamapimod (R-1503 +MTOR,70.0,ic50,Guide to Pharmacology,GDC-0084 +PIK3CA,2.0,ic50,Guide to Pharmacology,GDC-0084 +AKT1,5.0,ic50,"Guide to Pharmacology, ChEMBL",Miransertib (ARQ 092) HCl +AKT2,4.5,ic50,"Guide to Pharmacology, ChEMBL",Miransertib (ARQ 092) HCl +AKT3,12.95,ic50,"Guide to Pharmacology, ChEMBL",Miransertib (ARQ 092) HCl +FGFR1,1.5,ic50,"Guide to Pharmacology, ChEMBL",Erdafitinib (JNJ-42756493) +FGFR2,2.3949999809265137,ic50,"Guide to Pharmacology, ChEMBL",Erdafitinib (JNJ-42756493) +FGFR3,3.0,ic50,"Guide to Pharmacology, ChEMBL",Erdafitinib (JNJ-42756493) +FGFR4,5.659999942779541,ic50,"Guide to Pharmacology, ChEMBL",Erdafitinib (JNJ-42756493) +KDR,36.29999923706055,ic50,"Guide to Pharmacology, ChEMBL",Erdafitinib (JNJ-42756493) +RIPK1,1.6,ic50,"Guide to Pharmacology, ChEMBL",GSK2982772 +SLC5A1,8444.0,ic50,"Guide to Pharmacology, ChEMBL",Tofogliflozin(CSG 452) +SLC5A2,2.900000047683716,ic50,"Guide to Pharmacology, ChEMBL",Tofogliflozin(CSG 452) +ITGB3,62000.0,ic50,ChEMBL,Tirofiban Hydrochloride +SLC5A1,1876.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Ipragliflozin (ASP1941) +SLC5A2,7.4,"ec50, ic50","Guide to Pharmacology, ChEMBL",Ipragliflozin (ASP1941) +TACR1,0.95,ic50,ChEMBL,Netupitant +AGTR1,12.0,ic50,ChEMBL,Losartan Carboxylic Acid +FLT1,33.0,ic50,Guide to Pharmacology,fruquintinib +FLT4,0.5,ic50,Guide to Pharmacology,fruquintinib +KDR,30.0,ic50,Guide to Pharmacology,fruquintinib +FGFR1,20.0,ic50,Guide to Pharmacology,anlotinib +FLT1,4.0,ic50,Guide to Pharmacology,anlotinib +FLT4,1.0,ic50,Guide to Pharmacology,anlotinib +KDR,45.0,ic50,Guide to Pharmacology,anlotinib +PTGS1,44000.0,ic50,ChEMBL,Flurizan +PTGS2,123000.0,ic50,ChEMBL,Flurizan +MC3R,1.5380414999999998,ec50,ChEMBL,Bremelanotide (Acetate) +MC5R,197.5,ic50,ChEMBL,Bremelanotide (Acetate) +CALCRL,0.14,ec50,ChEMBL,BMS-927711 +PNP,3.5,ic50,ChEMBL,Forodesine (hydrochloride) +ABCC4,133000.0,ic50,ChEMBL,Dactolisib (BEZ235 +ATM,7.0,ic50,ChEMBL,Dactolisib (BEZ235 +ATR,21.0,ic50,Guide to Pharmacology,Dactolisib (BEZ235 +HDAC6,2.0,ic50,ChEMBL,Dactolisib (BEZ235 +JAK3,1000.0,ic50,ChEMBL,Dactolisib (BEZ235 +MLST8,44.0,ic50,ChEMBL,Dactolisib (BEZ235 +MTOR,9.8,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",Dactolisib (BEZ235 +PIK3C3,450.0,ic50,ChEMBL,Dactolisib (BEZ235 +PIK3CA,18.5,"ec50, ic50","Guide to Pharmacology, ChEMBL, US Patent",Dactolisib (BEZ235 +PIK3CD,23.5,"ec50, ic50","Guide to Pharmacology, ChEMBL",Dactolisib (BEZ235 +PIK3CG,33.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Dactolisib (BEZ235 +PIK3R1,79.0,"ec50, ic50",ChEMBL,Dactolisib (BEZ235 +SEC13,44.0,ic50,ChEMBL,Dactolisib (BEZ235 +ADRB2,6900.0,ec50,Curated from the literature by BindingDB,Zilpaterol +OPRM1,78500.0,"ec50, ic50",Curated from the literature by BindingDB,Zilpaterol +F10,3.0,ic50,ChEMBL,Betrixaban +F2,10000.0,ic50,ChEMBL,Betrixaban +PLG,10000.0,ic50,ChEMBL,Betrixaban +BTK,40.95,ic50,ChEMBL,BTK IN-1 +HRH2,24161.0,ec50,ChEMBL,Dexpramipexole (dihydrochloride) +BTK,3.1,ic50,ChEMBL,GDC-0853 +HTR1F,87.92,ic50,ChEMBL,Lasmiditan (hydrochloride) +NR3C1,5.260000228881836,ic50,Guide to Pharmacology,fluocinonide +HSD11B1,630.0,ic50,ChEMBL,stetaderm +HSD11B2,400.0,ic50,ChEMBL,stetaderm +ABCC4,133000.0,ic50,ChEMBL,azithromycin +ABCC4,133000.0,ic50,ChEMBL,simvastatin +CFTR,50000.0,ec50,PubChem,simvastatin +HMGCR,11.650000190734865,ic50,"Guide to Pharmacology, ChEMBL",simvastatin +ATG4B,10400.0,ic50,PubChem,doxycycline +ABCC4,133000.0,ic50,ChEMBL,dicloxacillin +NR1H4,72500.0,ec50,ChEMBL,cholic-acid +NR1H4,11700.0,ec50,"Curated from the literature by BindingDB, ChEMBL, US Patent",chenodeoxycholic-acid +NR1H4,75000.0,ec50,ChEMBL,ursodiol +NR3C1,298700.0,ec50,ChEMBL,ursodiol +DRD2,100.0,ic50,ChEMBL,raclopride +GAA,100.0,ic50,ChEMBL,miglustat +MGAM,5550.0,ic50,ChEMBL,miglustat +SI,500.0,ic50,ChEMBL,miglustat +ABCC4,133000.0,ic50,ChEMBL,pancuronium +NR3C2,2.94,ec50,US Patent,hydrocortisone-butyrate +CA1,28380.0,ic50,Curated from the literature by BindingDB,sulfapyridine +CA2,276.0,ic50,Curated from the literature by BindingDB,sulfapyridine +MPO,5000.0,ic50,ChEMBL,lomefloxacin +ADORA1,105000.0,ic50,ChEMBL,theobromine +ADORA2A,250000.0,ic50,ChEMBL,theobromine +ADORA3,100000.0,ic50,ChEMBL,theobromine +ABCC4,133000.0,ic50,ChEMBL,loteprednol +ABCC4,133000.0,ic50,ChEMBL,cefaclor +ABCC4,133000.0,ic50,ChEMBL,ofloxacin +TOP2A,157950.0,"ec50, ic50",ChEMBL,ofloxacin +TOP2B,2760.0,ic50,ChEMBL,ofloxacin +ADRB1,1.8,ec50,ChEMBL,propranolol +SCN1A,13000.0,ic50,ChEMBL,propranolol +GRIN1,30000.0,ic50,US Patent,dimemorfan +SIGMAR1,527.0,ic50,US Patent,dimemorfan +EGLN1,10000000.0,ic50,ChEMBL,malic-acid +CXCL8,50.0,ic50,ChEMBL,ibuprofen +AKR1C3,32700.0,ic50,ChEMBL,ibuprofen-(s) +PTGS1,789.5,ic50,ChEMBL,ibuprofen-(s) +PTGS2,1595.0,ic50,ChEMBL,ibuprofen-(s) +ALK,2.9,ic50,ChEMBL,brigatinib +EGFR,21.0,ic50,"Guide to Pharmacology, ChEMBL, US Patent",brigatinib +FLT3,2.1,ic50,ChEMBL,brigatinib +IGF1R,24.9,ic50,"Guide to Pharmacology, ChEMBL",brigatinib +INSR,196.0,ic50,"Guide to Pharmacology, ChEMBL",brigatinib +MET,70.0,ic50,US Patent,brigatinib +ROS1,1.9,ic50,ChEMBL,brigatinib +ABCC4,133000.0,ic50,ChEMBL,iohexol +ABCC4,7100.0,ic50,ChEMBL,telithromycin +G6PD,2280000.0,ic50,Curated from the literature by BindingDB,paricalcitol +CELA1,30.0,ic50,"Guide to Pharmacology, ChEMBL",telaprevir +CMA1,26.0,ic50,ChEMBL,telaprevir +CTSB,2300.0,ic50,ChEMBL,telaprevir +CTSL,3500.0,ic50,ChEMBL,telaprevir +PLG,8700.0,ic50,ChEMBL,telaprevir +PRSS1,10000.0,ic50,ChEMBL,telaprevir +CACNA1C,17.0,ic50,ChEMBL,gallopamil +SCN1A,3600.0,ic50,ChEMBL,gallopamil +HTR7,16.0,ic50,ChEMBL,lurasidone +ABCC4,133000.0,ic50,ChEMBL,fludarabine-phosphate +SLC5A1,890.5,"ec50, ic50","Guide to Pharmacology, ChEMBL, Curated from the literature by BindingDB, US Patent",dapagliflozin +SLC5A2,2.4,"ec50, ic50","Guide to Pharmacology, ChEMBL, Curated from the literature by BindingDB, US Patent",dapagliflozin +ADRB1,5.9,ic50,ChEMBL,alprenolol +ADRB2,1.5122179999999998,ic50,ChEMBL,alprenolol +AKR1C3,526.0,ic50,ChEMBL,meclofenamic-acid +ALOX5,5640.0,ic50,Curated from the literature by BindingDB,meclofenamic-acid +PTGS1,135.0,ic50,"Guide to Pharmacology, ChEMBL",meclofenamic-acid +PTGS2,45.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",meclofenamic-acid +TTR,25252.0,ic50,"ChEMBL, US Patent",meclofenamic-acid +ACHE,2473.0,ic50,ChEMBL,metacresol +TAAR1,4729.0,ec50,ChEMBL,synephrine +MIF,98100.0,ic50,ChEMBL,metaraminol +AOC3,19.950000381469728,ic50,"Guide to Pharmacology, ChEMBL",phenelzine +IDO1,14000.0,ic50,ChEMBL,phenelzine +MAOA,238.0,ic50,ChEMBL,phenelzine +MAOB,143.0,ic50,ChEMBL,phenelzine +ACHE,996000.0,ic50,ChEMBL,pralidoxime-chloride +ACHE,878000.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL",pralidoxime +AR,1000.0,ic50,ChEMBL,salicylamide +SRC,2000000.0,ic50,ChEMBL,fosfosal +CA1,59.0,ic50,ChEMBL,methazolamide +CA2,14.0,"ec50, ic50","Curated from the literature by BindingDB, ChEMBL",methazolamide +CA4,205.0,ic50,Curated from the literature by BindingDB,methazolamide +CA9,0.25,ic50,ChEMBL,methazolamide +ABCC4,133000.0,ic50,ChEMBL,amrinone +PDE1B,650000.0,ic50,ChEMBL,amrinone +PDE3A,40500.0,ic50,"Guide to Pharmacology, ChEMBL",amrinone +PDE3B,31200.0,ic50,Guide to Pharmacology,amrinone +PDE4B,113500.0,ic50,ChEMBL,amrinone +XDH,60000.0,ic50,US Patent,L-methionine +UGT1A1,300000.0,ic50,Curated from the literature by BindingDB,clomethiazole +ACE,7244360.0,ic50,ChEMBL,bucillamine +KIF11,63000.0,ic50,ChEMBL,SCMC-Lys +TAAR1,3777.0,"ec50, ic50",PubChem,hydroxyamphetamine +ADRB1,47.0,ec50,ChEMBL,isoprenaline +ADRB2,20.0,"ec50, ic50","ChEMBL, US Patent",isoprenaline +F2R,47.0,ic50,ChEMBL,vorapaxar +ABCC4,2700.0,ic50,ChEMBL,pranlukast +CYSLTR1,2.55,ic50,"Guide to Pharmacology, ChEMBL",pranlukast +NR1H4,15000.0,ec50,ChEMBL,pranlukast +ACHE,0.7,ic50,ChEMBL,ambenonium +BCHE,7000.0,ic50,ChEMBL,ambenonium +CACNA1C,2150.0,ic50,ChEMBL,barnidipine +PTPN1,1300.0,ic50,ChEMBL,evans-blue +TPH1,64.0,ic50,ChEMBL,telotristat +CCKBR,1.9,"ec50, ic50",ChEMBL,pentagastrin +KCNK2,2000.0,ec50,Curated from the literature by BindingDB,flupentixol +ABCC4,133000.0,ic50,ChEMBL,ezetimibe +NPC1L1,370.0,ic50,ChEMBL,ezetimibe +ABCC4,133000.0,ic50,ChEMBL,cabergoline +HTR2B,13.0,ec50,ChEMBL,cabergoline +PDE5A,100.0,ic50,US Patent,mirodenafil +ABCC4,133000.0,ic50,ChEMBL,dutasteride +SRD5A1,4.0,ic50,ChEMBL,dutasteride +SRD5A2,0.1,ic50,ChEMBL,dutasteride +PTGDR2,195.0,ic50,ChEMBL,ramatroban +TBXA2R,9.6,ic50,ChEMBL,ramatroban +PDE3A,10700.0,ic50,ChEMBL,vesnarinone +PDE3B,13870.0,ic50,ChEMBL,vesnarinone +ABCC4,133000.0,ic50,ChEMBL,rivaroxaban +F10,3.395,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",rivaroxaban +ABCC4,133000.0,ic50,ChEMBL,mupirocin +KCNK2,232.0,ec50,Curated from the literature by BindingDB,fluspirilene +ABCC4,36800.0,ic50,ChEMBL,valrubicin +ABCC4,20000.0,ic50,ChEMBL,dilazep +SCN1A,600.0,ic50,ChEMBL,dilazep +SLC29A1,18.0,ic50,ChEMBL,dilazep +AURKB,9140.0,ic50,Curated from the literature by BindingDB,diosmin +IKBKB,3890.0,ic50,ChEMBL,diosmin +ABCC4,133000.0,ic50,ChEMBL,alvimopan +CACNA1C,5012.0,ic50,ChEMBL,alvimopan +OPRM1,3.1,ic50,ChEMBL,alvimopan +SCN5A,251189.0,ic50,ChEMBL,alvimopan +ABCC4,133000.0,ic50,ChEMBL,escitalopram +SLC6A4,10.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",escitalopram +HRH1,2454.71,ic50,ChEMBL,promazine +SCN1A,5400.0,ic50,ChEMBL,promazine +TTR,3090.0,ic50,"ChEMBL, US Patent",tafamidis-meglumine +ACHE,40.0,ic50,"Curated from the literature by BindingDB, ChEMBL",physostigmine +BCHE,40.0,ic50,"Curated from the literature by BindingDB, ChEMBL",physostigmine +SCN1A,3400.0,ic50,ChEMBL,dimethisoquin +PDE1B,275000.0,ic50,ChEMBL,Ro-20-1724 +PDE3A,300000.0,ic50,ChEMBL,Ro-20-1724 +PDE4A,3300.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",Ro-20-1724 +PDE4B,4800.0,ic50,"Guide to Pharmacology, ChEMBL",Ro-20-1724 +PDE4D,631.0,ic50,Guide to Pharmacology,Ro-20-1724 +ABCC4,133000.0,ic50,ChEMBL,hydroflumethiazide +DRD1,1000.0,ic50,ChEMBL,cariprazine +DRD2,1.35,"ec50, ic50",ChEMBL,cariprazine +DRD3,5.8,ec50,ChEMBL,cariprazine +ABCC4,133000.0,ic50,ChEMBL,voglibose +GAA,2835.0,ic50,ChEMBL,voglibose +MGAM,1300.0,ic50,ChEMBL,voglibose +PTGS1,2000.0,ic50,ChEMBL,flurbiprofen-(S)-(+) +PTGS2,910.0,ic50,"Guide to Pharmacology, ChEMBL",flurbiprofen-(S)-(+) +CASP3,810.0,ic50,Curated from the literature by BindingDB,tiaprofenic-acid +ABCC4,133000.0,ic50,ChEMBL,silver-sulfadiazine +AURKA,21000.0,ic50,ChEMBL,silver-sulfadiazine +CA1,26190.0,ic50,Curated from the literature by BindingDB,silver-sulfadiazine +CA2,341.0,ic50,Curated from the literature by BindingDB,silver-sulfadiazine +HTR1A,40000.0,ic50,PubChem,oxibendazole +MIF,6810.0,ic50,ChEMBL,iguratimod +ABCC4,133000.0,ic50,ChEMBL,abiraterone +CYP11B1,1608.0,ic50,"Curated from the literature by BindingDB, ChEMBL",abiraterone +CYP11B2,1750.0,ic50,"Curated from the literature by BindingDB, ChEMBL",abiraterone +CYP17A1,48.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",abiraterone +CYP19A1,20000.0,ic50,ChEMBL,abiraterone +ABCG2,230.0,ic50,ChEMBL,atovaquone +DHODH,2700.0,ic50,ChEMBL,atovaquone +ABCC4,133000.0,ic50,ChEMBL,indoramin +ABCC4,133000.0,ic50,ChEMBL,pergolide +PSMA6,11900.0,ec50,Curated from the literature by BindingDB,metixene +MIF,64000.0,ic50,ChEMBL,ISO-1 +MMP2,53600.0,ic50,"Guide to Pharmacology, ChEMBL",tiludronate +ABCC4,133000.0,ic50,ChEMBL,stepronin +CYP11B1,9.85,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",fadrozole +CYP11B2,1.0,ic50,"Curated from the literature by BindingDB, ChEMBL, US Patent",fadrozole +CYP17A1,5000.0,ic50,ChEMBL,fadrozole +CYP19A1,30.0,ic50,"Guide to Pharmacology, Curated from the literature by BindingDB, ChEMBL, US Patent",fadrozole +ABCC4,3000.0,ic50,ChEMBL,dehydroepiandrosterone-sulfate +ABCC4,7100.0,ic50,ChEMBL,dinoprost +PTGER2,55000.0,ic50,ChEMBL,dinoprost +PTGER3,322.0,"ec50, ic50",ChEMBL,dinoprost +PTGER4,2550.0,"ec50, ic50","Guide to Pharmacology, ChEMBL",dinoprost +PTGFR,7.0,"ec50, ic50",ChEMBL,dinoprost +TBXA2R,1400.0,"ec50, ic50",ChEMBL,dinoprost +APEX1,80.0,ic50,ChEMBL,hycanthone +ACHE,1404500.0,ic50,ChEMBL,obidoxime +DHODH,8000.0,ic50,ChEMBL,flunixin-meglumin +AR,267.0,ic50,"ChEMBL, US Patent",bicalutamide +ACE,0.4,ic50,ChEMBL,zofenopril-calcium +CA2,30.0,ic50,ChEMBL,dorzolamide +PTGS2,100000.0,ic50,ChEMBL,carprofen +PTGS1,100000.0,ic50,ChEMBL,ketorolac +PTGS2,100000.0,ic50,ChEMBL,ketorolac +ABCC4,133000.0,ic50,ChEMBL,etacrynic-acid +AKT1,9600.0,ic50,"Guide to Pharmacology, ChEMBL",miltefosine +AURKB,100000.0,ic50,ChEMBL,miltefosine +ABCC4,133000.0,ic50,ChEMBL,eszopiclone +MAOA,8700.0,ic50,ChEMBL,tedizolid +MAOB,5700.0,ic50,ChEMBL,tedizolid +ADRA1A,1.2,ic50,ChEMBL,bunazosin +PTGS1,36000.0,ic50,ChEMBL,deracoxib +PTGS2,50.06,ic50,ChEMBL,deracoxib +ALOX5,70.0,ec50,ChEMBL,tepoxalin +PTGS2,2850.0,ic50,ChEMBL,tepoxalin +ABCC4,133000.0,ic50,ChEMBL,gestodene +PTGS1,62500.0,ic50,ChEMBL,firocoxib +PTGS2,140.0,ic50,ChEMBL,firocoxib +MAOA,1640.0,ic50,ChEMBL,toloxatone diff --git a/efaar_benchmarking/benchmarking.py b/efaar_benchmarking/benchmarking.py index a101949..c707003 100644 --- a/efaar_benchmarking/benchmarking.py +++ b/efaar_benchmarking/benchmarking.py @@ -1,3 +1,5 @@ +from dataclasses import dataclass +from enum import Enum from pathlib import Path import numpy as np @@ -5,6 +7,7 @@ from geomloss import SamplesLoss from joblib import Parallel, delayed from scipy.stats import hypergeom, ks_2samp +from sklearn.metrics import roc_auc_score from sklearn.metrics.pairwise import cosine_similarity from sklearn.utils import Bunch from torch import from_numpy @@ -12,6 +15,52 @@ import efaar_benchmarking.constants as cst +class AverageType(Enum): + """Enumeration for averaging method selection. + + With MICRO, the average is computed for each perturbation and then averaged across all perturbations. + With MACRO, the average is computed for each perturbation and then averaged across all perturbations. + """ + + MICRO = "micro" + MACRO = "macro" + + +class AggregateBy(Enum): + """Enumeration for aggregation method selection. + + With COMPOUND, the average is computed for each compound and then averaged across all compounds. + With GENE, the average is computed for each gene and then averaged across all genes. + """ + + COMPOUND = "compound" + GENE = "gene" + + +@dataclass +class BenchmarkConfig: + """Configuration for benchmark computation. + + Set consistent configuration parameters across all benchmarks. + """ + + average_type: AverageType = AverageType.MACRO + aggregate_by: AggregateBy = AggregateBy.COMPOUND + min_negatives: int = 20 + n_baseline_sims: int = 100 + random_seed: int = 42 + quantiles: list[float] | None = None + + def __post_init__(self): + """Validate the configuration parameters.""" + if not isinstance(self.average_type, AverageType): + raise ValueError(f"Invalid average_type: {self.average_type}") + if not isinstance(self.aggregate_by, AggregateBy): + raise ValueError(f"Invalid aggregate_by: {self.aggregate_by}") + if self.min_negatives < 0: + raise ValueError(f"min_negatives must be non-negative, got {self.min_negatives}") + + def pert_signal_consistency_metric( arr: np.ndarray, sorted_null: np.ndarray = np.array([]) ) -> float | None | tuple[float | None, float | None]: @@ -34,7 +83,8 @@ def pert_signal_consistency_metric( if len(arr) < 2: return np.nan if len(sorted_null) == 0 else (np.nan, np.nan) - cosine_sim = np.clip(cosine_similarity(arr), -1, 1) # to avoid floating point precision errors + # To avoid floating point precision errors + cosine_sim = np.clip(cosine_similarity(arr), -1, 1) cosine_sim = cosine_sim[np.tril_indices(cosine_sim.shape[0], k=-1)].mean() if len(sorted_null) == 0: @@ -511,3 +561,375 @@ def compute_top_similars(map_data: Bunch, pert_col: str, pert1: str, pert2: str return pert1_rels.head(topx) else: return pert1_rels.head(topx), pert1_rels[pert1_rels["pert"] == pert2].index[0] + 1, cosi.loc[pert1, pert2] + + +def cosine_similarity_from_map( + compound: str, gene: str, compound_concentration: float, map_data: pd.DataFrame +) -> float | None: + """ + Returns the cosine similarity between two perturbations (compound or gene). + + Args: + compound (str): The first perturbation id (either compound or gene). + gene (str): The second perturbation id (either compound or gene). + compound_concentration (float): The concentration of the compound. + map_data (pd.DataFrame): The map_data dataframe containing both compounds and genes. + + Returns: + float: The cosine similarity between the two perturbations. + """ + feature_columns = [col for col in map_data.columns if col.startswith("feature_")] + + compound_data = map_data[ + (map_data["perturbation"] == compound) & (map_data["concentration"] == compound_concentration) + ][feature_columns] + gene_data = map_data[map_data["perturbation"] == gene][feature_columns] + + if compound_data.empty or gene_data.empty: + return None + + compound_values = compound_data.iloc[0].values + gene_values = gene_data.iloc[0].values + + return compound_values.dot(gene_values) / (np.linalg.norm(compound_values) * np.linalg.norm(gene_values)) + + +def load_truth_data(benchmark_data_dir: str) -> pd.DataFrame: + """Load the ground truth data from a CSV file. + + Args: + benchmark_data_dir (str): The directory containing the benchmark data files. + + Returns: + pd.DataFrame: The ground truth data. + """ + truth_data_path = Path(benchmark_data_dir) / "compound_gene_interactions.csv" + return pd.read_csv(truth_data_path) + + +def compute_similarities( + truth: pd.DataFrame, + map_data: Bunch, + pert_col: str, + randomize: bool = False, +) -> pd.DataFrame: + """Compute cosine similarities between compounds and genes. + + Args: + truth (pd.DataFrame): The ground truth data containing compound-gene interactions. + map_data (Bunch): The map data containing features and metadata. + pert_col (str): The column name in the metadata representing perturbations. + randomize (bool, optional): Whether to randomize the similarities for baseline computation. + Defaults to False. + + Returns: + pd.DataFrame: A DataFrame containing the cosine similarities between compounds and genes. + """ + treatments = truth["treatment"].unique() + genes = truth["gene_symbol"].unique() + + compound_meta = map_data.metadata[map_data.metadata[pert_col].isin(treatments)].copy() + gene_meta = map_data.metadata[map_data.metadata[pert_col].isin(genes)].copy() + + if compound_meta.empty or gene_meta.empty: + raise ValueError("No matching compounds or genes found in metadata.") + + if randomize: + rng = np.random.default_rng(cst.RANDOM_SEED) + similarities = rng.uniform(0, 1, size=(len(compound_meta), len(gene_meta))) + else: + compound_features = map_data.features.loc[compound_meta.index] + gene_features = map_data.features.loc[gene_meta.index] + similarities = np.abs(cosine_similarity(compound_features, gene_features)) + + index = pd.MultiIndex.from_arrays( + [compound_meta[pert_col].values, compound_meta["concentration"].values], + names=[pert_col, "concentration"], + ) + + return pd.DataFrame(similarities, index=index, columns=gene_meta[pert_col].values) + + +def compute_baseline_predictions( + predictions: dict[str, list[tuple[np.ndarray, np.ndarray]]], + config: BenchmarkConfig, +) -> dict[str, list[tuple[np.ndarray, np.ndarray]]]: + """Generate baseline predictions using random scores for the same labels. + + Args: + predictions (dict): The predictions to generate baselines for. + config (BenchmarkConfig): The benchmark configuration. + + Returns: + dict: The baseline predictions + """ + rng = np.random.default_rng(config.random_seed) + baseline_predictions = {} + for conc, preds in predictions.items(): + baseline_preds = [] + for _, labels in preds: + scores = rng.random(len(labels)) + baseline_preds.append((scores, labels)) + baseline_predictions[conc] = baseline_preds + return baseline_predictions + + +def aggregate_predictions( + predictions: dict[str, list[tuple[np.ndarray, np.ndarray]]], + config: BenchmarkConfig, +) -> dict[str, dict[str, float]]: + """Aggregate predictions across compounds or genes. + + Args: + predictions (dict): The predictions to aggregate. + config (BenchmarkConfig): The benchmark configuration. + + Returns: + dict: The aggregated predictions + """ + results: dict[str, dict] = {} + for conc, preds in predictions.items(): + if not preds: + result: dict[str, float | np.float64] = {"average_precision": 0.0, "auc_roc": 0.5} + if config.quantiles: + for q in config.quantiles: + result[f"ap_quantile_{q}"] = 0.0 + results[conc] = result + continue + + if config.average_type == AverageType.MICRO: + scores = np.concatenate([p[0] for p in preds]) + labels = np.concatenate([p[1] for p in preds]) + ap, auc = compute_metrics(scores, labels) + result = {"average_precision": ap, "auc_roc": auc} + if config.quantiles: + # For micro averaging, quantiles are not applicable; set to overall AP + for q in config.quantiles: + result[f"ap_quantile_{q}"] = ap + else: + aps = [] + aucs = [] + for scores, labels in preds: + if len(scores) == 0 or not np.any(labels): + continue + ap, auc = compute_metrics(scores, labels) + aps.append(ap) + aucs.append(auc) + if aps: + mean_ap = np.mean(aps) + mean_auc = np.mean(aucs) + result = {"average_precision": mean_ap, "auc_roc": mean_auc} + if config.quantiles: + for q in config.quantiles: + quantile_value = np.quantile(aps, q) + result[f"ap_quantile_{q}"] = quantile_value + else: + result = {"average_precision": 0.0, "auc_roc": 0.5} + if config.quantiles: + for q in config.quantiles: + result[f"ap_quantile_{q}"] = 0.0 + results[conc] = result + return results + + +def compute_metrics(scores: np.ndarray, labels: np.ndarray) -> tuple[float, float]: + """Compute average precision and AUC-ROC. + + Args: + scores (np.ndarray): The predicted scores. + labels (np.ndarray): The true labels. + + Returns: + tuple: The average precision and AUC-ROC. + """ + if len(scores) == 0 or not np.any(labels): + return 0.0, 0.5 + + sorted_indices = np.argsort(scores)[::-1] + sorted_labels = labels[sorted_indices] + tp_cumsum = np.cumsum(sorted_labels) + precision = tp_cumsum / np.arange(1, len(sorted_labels) + 1) + ap = np.sum(precision * sorted_labels) / sorted_labels.sum() + auc = roc_auc_score(labels, scores) + return ap, auc + + +def sample_for_item( + item_data: pd.DataFrame, + pool: set[str], + activity_threshold: float, + inactivity_threshold: float, + target_col: str, + min_negatives: int = 20, + random_seed: int = 42, +) -> tuple[np.ndarray, np.ndarray]: + """Generic sampling function for both compounds and genes. + + Args: + item_data (pd.DataFrame): The data for the item. + pool (set): The pool of items to sample from. + activity_threshold (float): The activity threshold for the item. + inactivity_threshold (float): The inactivity threshold for the item. + target_col (str): The column name in the item data representing the target. + min_negatives (int, optional): The minimum number of negative samples to take. Defaults to 20. + random_seed (int, optional): The random seed. Defaults to 42. + + Returns: + tuple: The sampled items and labels. + """ + rng = np.random.default_rng(random_seed) + + actives = item_data.loc[item_data["nM_value"] <= activity_threshold, target_col].unique() + if len(actives) == 0: + return np.array([]), np.array([]) + + ineligibles = item_data.loc[ + (item_data["nM_value"] > activity_threshold) & (item_data["nM_value"] <= inactivity_threshold), target_col + ].unique() + + eligibles = pool - set(actives) - set(ineligibles) + n_negatives = max(2 * len(actives), min_negatives) + + if len(eligibles) < n_negatives: + return np.array([]), np.array([]) + + negatives = rng.choice(list(eligibles), n_negatives, replace=False) + items = np.concatenate([actives, negatives]) + labels = np.isin(items, actives).astype(int) + + return items, labels + + +def process_predictions( + data: pd.DataFrame, + similarities: pd.DataFrame, + config: BenchmarkConfig, + thresholds: tuple[float, float], + pert_col: str = "perturbation", +) -> dict[str, list[tuple[np.ndarray, np.ndarray]]]: + """Process predictions for either compounds or genes. + + Args: + data (pd.DataFrame): The data containing the perturbation-gene relationships. + similarities (pd.DataFrame): The similarities between compounds and genes. + config (BenchmarkConfig): The benchmark configuration. + thresholds (tuple): The activity and inactivity thresholds. + pert_col (str, optional): The column name in the data representing perturbations. Defaults to "perturbation". + + Returns: + dict: The predictions for each compound or gene. + """ + activity_threshold, inactivity_threshold = thresholds + predictions: dict = {conc: [] for conc in cst.COMPOUND_CONCENTRATIONS + ["max"]} + + if config.aggregate_by == AggregateBy.COMPOUND: + pool = set(data["gene_symbol"].unique()) + item_col, target_col = "treatment", "gene_symbol" + else: + pool = set(data["treatment"].unique()) + item_col, target_col = "gene_symbol", "treatment" + + for item in data[item_col].unique(): + if config.aggregate_by == AggregateBy.COMPOUND and item not in similarities.index.get_level_values(pert_col): + continue + + item_data = data[data[item_col] == item] + targets, labels = sample_for_item( + item_data, + pool, + activity_threshold, + inactivity_threshold, + target_col, + config.min_negatives, + config.random_seed, + ) + + if len(targets) == 0: + continue + + scores_by_conc = {} + if config.aggregate_by == AggregateBy.COMPOUND: + item_similarities = similarities.loc[item] + for conc in item_similarities.index.unique(): + scores = item_similarities.loc[conc, targets].values + if not np.all(np.isnan(scores)): + predictions[conc].append((scores, labels)) + scores_by_conc[conc] = scores + if scores_by_conc: + max_scores = np.nanmax(np.vstack(list(scores_by_conc.values())), axis=0) + if not np.all(np.isnan(max_scores)): + predictions["max"].append((max_scores, labels)) + else: + for conc in cst.COMPOUND_CONCENTRATIONS: + try: + sim_conc = similarities.xs(conc, level="concentration") + available = sim_conc.index.intersection(targets) + if not available.empty: + sim_conc_item = sim_conc.loc[available, item] + scores = sim_conc_item.values + labels_filtered = labels[np.isin(targets, available)] + if not np.all(np.isnan(scores)): + predictions[conc].append((scores, labels_filtered)) + scores_by_conc[conc] = pd.Series(scores, index=available) + except KeyError: + continue + if scores_by_conc: + available = set().union(*[scores_by_conc[conc].index for conc in scores_by_conc]) + if available: + available = list(available) + scores_df = pd.DataFrame({conc: scores_by_conc[conc] for conc in scores_by_conc}, index=available) + max_scores = scores_df.max(axis=1).values + labels_filtered = labels[np.isin(targets, available)] + if not np.all(np.isnan(max_scores)): + predictions["max"].append((max_scores, labels_filtered)) + + return predictions + + +def compound_gene_benchmark( + map_data: Bunch, + activity_threshold: float = 1000, + inactivity_threshold: float = 10000, + pert_col: str = "perturbation", + benchmark_data_dir: str = cst.BENCHMARK_DATA_DIR, + truth_data: pd.DataFrame | None = None, + check_random: bool = False, + config: BenchmarkConfig | None = None, +) -> pd.DataFrame: + """Main compound-gene benchmarking function. + + Args: + map_data (Bunch): The map data containing features and metadata. + activity_threshold (float, optional): The activity threshold. Defaults to 1000. + inactivity_threshold (float, optional): The inactivity threshold. Defaults to 10000. + pert_col (str, optional): The column name in the metadata representing perturbations. + Defaults to "perturbation". + benchmark_data_dir (str, optional): The directory containing the benchmark data. + Defaults to cst.BENCHMARK_DATA_DIR. + truth_data (pd.DataFrame, optional): The ground truth data. Defaults to None. + check_random (bool, optional): Whether to check random scores for baseline computation. Defaults to False. + config (BenchmarkConfig, optional): The benchmark configuration. Defaults to None. + + Returns: + pd.DataFrame: The benchmarking results. + """ + config = config or BenchmarkConfig() + truth = truth_data if truth_data is not None else load_truth_data(benchmark_data_dir) + similarities = compute_similarities(truth, map_data, pert_col, randomize=check_random) + + thresholds = (activity_threshold, inactivity_threshold) + predictions = process_predictions(truth, similarities, config, thresholds, pert_col) + baseline_preds = compute_baseline_predictions(predictions, config) + + results_dict = aggregate_predictions(predictions, config) + baseline_dict = aggregate_predictions(baseline_preds, config) + + results = pd.DataFrame.from_dict(results_dict, orient="index").reset_index() + results.rename(columns={"index": "concentration"}, inplace=True) + + baseline = pd.DataFrame.from_dict(baseline_dict, orient="index").reset_index() + baseline.rename(columns={"index": "concentration"}, inplace=True) + + results = results.merge(baseline, on="concentration", suffixes=("", "_baseline")) + + return results diff --git a/efaar_benchmarking/constants.py b/efaar_benchmarking/constants.py index 1b8e8e5..a28c5ae 100644 --- a/efaar_benchmarking/constants.py +++ b/efaar_benchmarking/constants.py @@ -3,6 +3,7 @@ BENCHMARK_DATA_DIR = str(resources.files("efaar_benchmarking").joinpath("benchmark_annotations")) BENCHMARK_SOURCES = ["CORUM", "HuMAP", "Reactome", "SIGNOR", "StringDB"] RECALL_PERC_THRS = [(0.05, 0.95), (0.1, 0.9)] +COMPOUND_CONCENTRATIONS = [0.0025, 0.01, 0.025, 0.1, 0.25, 1.0, 2.5, 10.0] RANDOM_SEED = 42 N_NULL_SAMPLES = 5000 MIN_REQ_ENT_CNT = 20 diff --git a/notebooks/map_building_benchmarking.ipynb b/notebooks/map_building_benchmarking.ipynb index b10bcc1..ae1a93e 100644 --- a/notebooks/map_building_benchmarking.ipynb +++ b/notebooks/map_building_benchmarking.ipynb @@ -128,7 +128,7 @@ " cons_res = pert_signal_consistency_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, keys_to_drop=all_controls)\n", " print(k, round(sum(cons_res.pval <= pert_signal_pval_cutoff) / sum(~pd.isna(cons_res.pval)) * 100, 1))\n", "\n", - " magn_res = pert_signal_distance_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, control_key=control_key, keys_to_drop=[x for x in all_controls if x!=control_key])\n", + " magn_res = pert_signal_magnitude_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, control_key=control_key, keys_to_drop=[x for x in all_controls if x!=control_key])\n", " print(k, round(sum(magn_res.pval <= pert_signal_pval_cutoff) / sum(~pd.isna(magn_res.pval)) * 100, 1))\n", "\n", "# Run biological relationship benchmarks\n", @@ -193,7 +193,7 @@ " cons_res = pert_signal_consistency_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, keys_to_drop=all_controls)\n", " print(k, round(sum(cons_res.pval <= pert_signal_pval_cutoff) / sum(~pd.isna(cons_res.pval)) * 100, 1))\n", "\n", - " magn_res = pert_signal_distance_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, control_key=control_key, keys_to_drop=[x for x in all_controls if x!=control_key])\n", + " magn_res = pert_signal_magnitude_benchmark(emb, metadata, pert_col=pert_colname, neg_ctrl_perts=unexpr_genes, control_key=control_key, keys_to_drop=[x for x in all_controls if x!=control_key])\n", " print(k, round(sum(magn_res.pval <= pert_signal_pval_cutoff) / sum(~pd.isna(magn_res.pval)) * 100, 1))\n", "\n", "# Run biological relationship benchmarks\n", diff --git a/notebooks/rxrx3_benchmarking.ipynb b/notebooks/rxrx3_benchmarking.ipynb new file mode 100644 index 0000000..3cc1ee0 --- /dev/null +++ b/notebooks/rxrx3_benchmarking.ipynb @@ -0,0 +1,183 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "\n", + "import pickle\n", + "\n", + "import numpy as np\n", + "import pandas as pd\n", + "from sklearn.utils import Bunch\n", + "\n", + "from efaar_benchmarking.efaar import tvn_on_controls\n", + "from efaar_benchmarking.benchmarking import known_relationship_benchmark, compound_gene_benchmark\n", + "\n", + "\n", + "dataset = \"rxrx3\"\n", + "save_results = False" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Load Data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def load_rxrx3(data_path: str = \"data/rxrx3/\"):\n", + " \"\"\"Load Recursion's rxrx3 dataset, updated with unblinded data metadata.\n", + "\n", + " Note that you have to download the RPIE CNNBC embeddings and metadata manually from\n", + " https://rxrx3.rxrx.ai/downloads as a sign-in process is required.\n", + " Data is expected to be present as unzipped files in the `data_path` directory passed as an argument here.\n", + "\n", + " Args:\n", + " data_path (str): Path to the data directory. Default is \"data/rxrx3/\".\n", + "\n", + " Returns:\n", + " tuple: A tuple containing two pandas DataFrames:\n", + " - features: DataFrame containing the extracted features.\n", + " - metadata: DataFrame containing the metadata information.\n", + "\n", + " \"\"\"\n", + " metadata = pd.read_csv(os.path.join(data_path, \"metadata_rxrx3_public.csv\"))\n", + "\n", + " metadata[\"perturbation\"] = metadata[\"treatment\"].apply(lambda x: x.split(\"_\")[0] if \"_control\" not in x else x)\n", + " print(\"Metadata shape:\", metadata.shape)\n", + "\n", + " embeddings = pd.read_parquet(os.path.join(data_path, \"embeddings\"))\n", + " print(\"Embeddings shape:\", embeddings.shape)\n", + "\n", + " rxrx3 = metadata.merge(embeddings, on=\"well_id\")\n", + " feature_cols = [x for x in list(rxrx3.columns) if x.startswith(\"feature_\")]\n", + " rxrx3 = rxrx3.dropna(subset=feature_cols)\n", + " rxrx3.reset_index(drop=True, inplace=True)\n", + " print(\"Final shape:\", rxrx3.shape)\n", + "\n", + " return (rxrx3[feature_cols], rxrx3[[x for x in list(rxrx3.columns) if x not in feature_cols]])\n", + "\n", + "\n", + "features, metadata = load_rxrx3(\"\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Compute recall on biological relationships" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pert_colname = \"perturbation\"\n", + "experiment_colname = \"experiment_name\"\n", + "control_key = \"EMPTY_control\"\n", + "\n", + "print(\"Computing TVN embedding with EEFAR...\")\n", + "embeddings_tvn = tvn_on_controls(\n", + " features.astype(float).values, metadata[[pert_colname, experiment_colname]], pert_col=pert_colname, control_key=control_key, batch_col=experiment_colname)\n", + "embeddings_tvn = pd.DataFrame(embeddings_tvn, index=metadata.index, columns=[\n", + " f\"feature_{i}\" for i in range(embeddings_tvn.shape[1])])\n", + " \n", + "print(\"Aggregating perturbations...\")\n", + "\n", + "merged = pd.concat([metadata, embeddings_tvn], axis=1)\n", + "merged = merged[~((merged['perturbation_type'] == 'COMPOUND') & (merged['perturbation'].str.contains('_control')))]\n", + "agg_func = {col: 'mean' for col in merged.columns if col.startswith('feature_')}\n", + "map_data = merged.groupby(\n", + " ['perturbation_type', 'perturbation', 'concentration'], dropna=False\n", + ").agg(agg_func).reset_index()\n", + "\n", + "features_cols = [col for col in map_data.columns if col.startswith('feature_')]\n", + "metadata_cols = [col for col in map_data.columns if col not in features_cols]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pert_signal_pval_cutoff = 0.05\n", + "recall_thr_pairs = [(0.05, 0.95)]\n", + "\n", + "print(\"Computing recall...\")\n", + "metrics = known_relationship_benchmark(Bunch(\n", + " metadata=map_data[metadata_cols], features=map_data[features_cols]), recall_thr_pairs=recall_thr_pairs, pert_col=pert_colname)\n", + "print(\"Recall Results\", metrics[list(metrics.columns)[::-1]])\n", + "\n", + "if save_results:\n", + " with open(f'data/{dataset}_map_cache.pkl', 'wb') as f:\n", + " pickle.dump(map_data, f) \n", + " with open(f'data/{dataset}_metadata.pkl', 'wb') as f:\n", + " pickle.dump(metadata, f) \n", + "\n", + "print(\"Done!\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Compute mAP on compound-gene relationships" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"Computing mAP...\")\n", + "map_score, curves = compound_gene_benchmark(\n", + " map_data, nM_activity_threshold=1000, pert_col=pert_colname,\n", + ")\n", + "print(\"mAP Results\", map_score)\n", + "\n", + "if save_results:\n", + " with open(f'data/{dataset}_map_score.pkl', 'wb') as f:\n", + " pickle.dump(map_score, f) \n", + " with open(f'data/{dataset}_curves.pkl', 'wb') as f:\n", + " pickle.dump(curves, f)\n", + "\n", + "print(\"Done!\")" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "efaar", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/pyproject.toml b/pyproject.toml index 95c6508..fc5093b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,9 +1,5 @@ [build-system] -requires = [ - "setuptools>=45", - "wheel", - "setuptools-scm[toml]>=6.2", -] +requires = ["setuptools>=45", "wheel", "setuptools-scm[toml]>=6.2"] build-backend = "setuptools.build_meta" [tool.setuptools_scm] @@ -14,7 +10,7 @@ find = {} [project] name = "efaar_benchmarking" authors = [ - {name = "Recursion Pharmaceuticals", email = "devs@recursionpharma.com"}, + { name = "Recursion Pharmaceuticals", email = "devs@recursionpharma.com" }, ] readme = "README.md" classifiers = [ @@ -22,26 +18,26 @@ classifiers = [ "Programming Language :: Python", "Programming Language :: Python :: 3", ] -keywords=["efaar_benchmarking"] +keywords = ["efaar_benchmarking"] requires-python = ">=3.11" -dynamic = [ - "version", -] +dynamic = ["version"] dependencies = [ - "scikit-learn", - "pandas", - "numpy", + "geomloss", + "joblib", "matplotlib", "matplotlib_venn", - "upsetplotly", - "seaborn", + "numpy", + "pandas", + "pyarrow", + "s3fs", + "scanpy", + "scikit-learn", + "scipy", "scvi-tools", - "wget", - "geomloss", + "seaborn", "torch", - "joblib", - "scipy", - "s3fs", + "upsetplotly", + "wget", ] [project.optional-dependencies] @@ -71,18 +67,20 @@ universal = true [tool.pytest.ini_options] addopts = [ - "--ignore", "setup.py", - "--ignore", "run_test.py", - "--tb", "native", + "--ignore", + "setup.py", + "--ignore", + "run_test.py", + "--tb", + "native", "--strict-markers", "--durations=20", - "--cov-report", "term-missing", + "--cov-report", + "term-missing", "--cov=efaar_benchmarking", ] testpaths = ["tests"] -env = [ - "PYTHONHASHSEED=0", -] +env = ["PYTHONHASHSEED=0"] [tool.mypy] files = "efaar_benchmarking" @@ -107,6 +105,21 @@ target-version = ["py311"] [tool.ruff] select = ["E", "F"] ignore = [] -exclude = [".bzr", ".direnv", ".eggs", ".git", ".mypy_cache", ".nox", ".ruff_cache", ".tox", ".venv", "__pypackages__", "_build", "build", "dist", "venv"] +exclude = [ + ".bzr", + ".direnv", + ".eggs", + ".git", + ".mypy_cache", + ".nox", + ".ruff_cache", + ".tox", + ".venv", + "__pypackages__", + "_build", + "build", + "dist", + "venv", +] line-length = 120 target-version = "py311" diff --git a/requirements/dev_3.11.txt b/requirements/dev_3.11.txt index 0837c62..b9a80d9 100644 --- a/requirements/dev_3.11.txt +++ b/requirements/dev_3.11.txt @@ -18,6 +18,7 @@ aiosignal==1.3.1 anndata==0.10.3 # via # mudata + # scanpy # scvi-tools anyio==4.2.0 # via jupyter-server @@ -42,12 +43,12 @@ attrs==23.1.0 # referencing babel==2.14.0 # via jupyterlab-server -bandit[toml]==1.7.6 - # via efaar_benchmarking (pyproject.toml) +bandit==1.7.6 + # via efaar-benchmarking (pyproject.toml) beautifulsoup4==4.12.2 # via nbconvert black==23.12.1 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) bleach==6.1.0 # via nbconvert botocore==1.34.131 @@ -80,9 +81,9 @@ contextlib2==21.6.0 # via ml-collections contourpy==1.2.0 # via matplotlib -coverage[toml]==7.4.0 +coverage==7.4.0 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # pytest-cov cycler==0.12.1 # via matplotlib @@ -99,8 +100,8 @@ dm-tree==0.1.8 docrep==0.3.2 # via scvi-tools docstr-coverage==2.3.0 - # via efaar_benchmarking (pyproject.toml) -etils[epath,epy]==1.6.0 + # via efaar-benchmarking (pyproject.toml) +etils==1.6.0 # via orbax-checkpoint executing==2.0.1 # via stack-data @@ -114,7 +115,7 @@ filelock==3.13.1 # tox # virtualenv flake8==6.1.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) flax==0.7.5 # via scvi-tools fonttools==4.47.0 @@ -125,7 +126,7 @@ frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2023.12.2 +fsspec==2023.12.2 # via # etils # lightning @@ -133,7 +134,7 @@ fsspec[http]==2023.12.2 # s3fs # torch geomloss==0.2.6 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) gitdb==4.0.11 # via gitpython gitpython==3.1.41 @@ -142,6 +143,7 @@ h5py==3.10.0 # via # anndata # mudata + # scanpy # scvi-tools identify==2.5.33 # via pre-commit @@ -162,7 +164,7 @@ ipython==8.19.0 isoduration==20.11.0 # via jsonschema isort==5.13.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) jax==0.4.23 # via # chex @@ -191,13 +193,15 @@ jmespath==1.0.1 # via botocore joblib==1.3.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) + # pynndescent + # scanpy # scikit-learn json5==0.9.14 # via jupyterlab-server jsonpointer==2.4 # via jsonschema -jsonschema[format-nongpl]==4.20.0 +jsonschema==4.20.0 # via # jupyter-events # jupyterlab-server @@ -230,21 +234,27 @@ jupyter-server==2.12.1 # notebook-shim jupyter-server-terminals==0.5.1 # via jupyter-server -jupyterlab==4.2.5 - # via efaar_benchmarking (pyproject.toml) +jupyterlab==4.0.11 + # via efaar-benchmarking (pyproject.toml) jupyterlab-pygments==0.3.0 # via nbconvert jupyterlab-server==2.25.2 # via jupyterlab kiwisolver==1.4.5 # via matplotlib -lightning==2.3.3 +legacy-api-wrap==1.4 + # via scanpy +lightning==2.1.4 # via scvi-tools lightning-utilities==0.10.0 # via # lightning # pytorch-lightning # torchmetrics +llvmlite==0.43.0 + # via + # numba + # pynndescent mando==0.7.1 # via radon markdown-it-py==3.0.0 @@ -255,15 +265,16 @@ markupsafe==2.1.3 # nbconvert matplotlib==3.8.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # matplotlib-venn + # scanpy # seaborn matplotlib-inline==0.1.6 # via # ipykernel # ipython matplotlib-venn==0.11.10 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) mccabe==0.7.0 # via flake8 mdurl==0.1.2 @@ -292,13 +303,15 @@ multidict==6.0.4 multipledispatch==1.0.0 # via numpyro mypy==1.8.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) mypy-extensions==1.0.0 # via # black # mypy natsort==8.4.0 - # via anndata + # via + # anndata + # scanpy nbclient==0.9.0 # via nbconvert nbconvert==7.13.1 @@ -313,17 +326,24 @@ nest-asyncio==1.5.8 # ipykernel # orbax-checkpoint networkx==3.2.1 - # via torch + # via + # scanpy + # torch nodeenv==1.8.0 # via pre-commit notebook-shim==0.2.3 # via jupyterlab +numba==0.60.0 + # via + # pynndescent + # scanpy + # umap-learn numpy==1.26.2 # via + # efaar-benchmarking (pyproject.toml) # anndata # chex # contourpy - # efaar_benchmarking (pyproject.toml) # flax # geomloss # h5py @@ -334,19 +354,25 @@ numpy==1.26.2 # matplotlib-venn # ml-dtypes # mudata + # numba # numpyro # opt-einsum # optax # orbax-checkpoint # pandas + # patsy + # pyarrow # pyro-ppl # pytorch-lightning + # scanpy # scikit-learn # scipy # scvi-tools # seaborn + # statsmodels # tensorstore # torchmetrics + # umap-learn numpyro==0.13.2 # via scvi-tools opt-einsum==3.3.0 @@ -377,22 +403,30 @@ packaging==23.2 # pyproject-api # pytest # pytorch-lightning + # scanpy + # statsmodels # torchmetrics # tox # validate-pyproject pandas==2.1.4 # via + # efaar-benchmarking (pyproject.toml) # anndata - # efaar_benchmarking (pyproject.toml) # mudata + # scanpy # scvi-tools # seaborn + # statsmodels pandocfilters==1.5.0 # via nbconvert parso==0.8.3 # via jedi pathspec==0.12.1 # via black +patsy==0.5.6 + # via + # scanpy + # statsmodels pbr==6.0.0 # via stevedore pexpect==4.9.0 @@ -412,7 +446,7 @@ pluggy==1.3.0 # pytest # tox pre-commit==3.6.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) prometheus-client==0.19.0 # via jupyter-server prompt-toolkit==3.0.43 @@ -427,6 +461,8 @@ ptyprocess==0.7.0 # terminado pure-eval==0.2.2 # via stack-data +pyarrow==17.0.0 + # via efaar-benchmarking (pyproject.toml) pycodestyle==2.11.1 # via flake8 pycparser==2.21 @@ -438,6 +474,10 @@ pygments==2.17.2 # ipython # nbconvert # rich +pynndescent==0.5.13 + # via + # scanpy + # umap-learn pyparsing==3.1.1 # via matplotlib pyproject-api==1.6.1 @@ -448,10 +488,10 @@ pyro-ppl==1.8.6 # via scvi-tools pytest==7.4.3 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # pytest-cov pytest-cov==4.1.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) python-dateutil==2.8.2 # via # arrow @@ -466,7 +506,7 @@ pytorch-lightning==2.1.3 pytz==2023.3.post1 # via pandas pyupgrade==3.15.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) pyyaml==6.0.1 # via # bandit @@ -484,7 +524,7 @@ pyzmq==25.1.2 # jupyter-client # jupyter-server radon==6.0.1 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) referencing==0.32.0 # via # jsonschema @@ -512,26 +552,39 @@ rpds-py==0.16.2 # jsonschema # referencing s3fs==2023.12.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) +scanpy==1.10.3 + # via efaar-benchmarking (pyproject.toml) scikit-learn==1.3.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) + # pynndescent + # scanpy # scvi-tools + # umap-learn scipy==1.11.4 # via + # efaar-benchmarking (pyproject.toml) # anndata - # efaar_benchmarking (pyproject.toml) # jax # jaxlib # matplotlib-venn + # pynndescent + # scanpy # scikit-learn # scvi-tools + # statsmodels + # umap-learn scvi-tools==1.1.2 - # via efaar_benchmarking (pyproject.toml) -seaborn==0.12.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) +seaborn==0.13.2 + # via + # efaar-benchmarking (pyproject.toml) + # scanpy send2trash==1.8.2 # via jupyter-server +session-info==1.0.0 + # via scanpy setuptools==70.0.0 # via # lightning-utilities @@ -543,6 +596,7 @@ six==1.16.0 # docrep # mando # ml-collections + # patsy # python-dateutil # rfc3339-validator smmap==5.0.1 @@ -553,6 +607,10 @@ soupsieve==2.5 # via beautifulsoup4 stack-data==0.6.3 # via ipython +statsmodels==0.14.4 + # via scanpy +stdlib-list==0.11.0 + # via session-info stevedore==5.1.0 # via bandit sympy==1.12 @@ -573,11 +631,13 @@ tinycss2==1.2.1 # via nbconvert tokenize-rt==5.2.0 # via pyupgrade +tomli==2.0.2 + # via coverage toolz==0.12.0 # via chex torch==2.1.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # geomloss # lightning # pyro-ppl @@ -597,7 +657,7 @@ tornado==6.4 # jupyterlab # terminado tox==4.11.4 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) tqdm==4.63.1 # via # docstr-coverage @@ -605,7 +665,9 @@ tqdm==4.63.1 # numpyro # pyro-ppl # pytorch-lightning + # scanpy # scvi-tools + # umap-learn # upsetplotly traitlets==5.14.0 # via @@ -624,11 +686,11 @@ traitlets==5.14.0 trove-classifiers==2023.11.29 # via validate-pyproject types-pkg-resources==0.1.3 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) types-python-dateutil==2.8.19.14 # via arrow types-setuptools==69.0.0.0 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) typing-extensions==4.9.0 # via # chex @@ -642,16 +704,18 @@ typing-extensions==4.9.0 # torch tzdata==2023.4 # via pandas +umap-learn==0.5.6 + # via scanpy upsetplotly==0.1.7 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) uri-template==1.3.0 # via jsonschema urllib3==2.0.7 # via # botocore # requests -validate-pyproject[all]==0.15 - # via efaar_benchmarking (pyproject.toml) +validate-pyproject==0.15 + # via efaar-benchmarking (pyproject.toml) virtualenv==20.25.0 # via # pre-commit @@ -667,7 +731,7 @@ webencodings==0.5.1 websocket-client==1.7.0 # via jupyter-server wget==3.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) wrapt==1.16.0 # via aiobotocore yarl==1.9.4 diff --git a/requirements/main_3.11.txt b/requirements/main_3.11.txt index e7b35dc..f6b8ba0 100644 --- a/requirements/main_3.11.txt +++ b/requirements/main_3.11.txt @@ -18,6 +18,7 @@ aiosignal==1.3.1 anndata==0.10.3 # via # mudata + # scanpy # scvi-tools array-api-compat==1.4 # via anndata @@ -41,7 +42,7 @@ dm-tree==0.1.8 # via chex docrep==0.3.2 # via scvi-tools -etils[epath,epy]==1.6.0 +etils==1.6.0 # via orbax-checkpoint filelock==3.13.1 # via torch @@ -53,7 +54,7 @@ frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2023.12.2 +fsspec==2023.12.2 # via # etils # lightning @@ -61,11 +62,12 @@ fsspec[http]==2023.12.2 # s3fs # torch geomloss==0.2.6 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) h5py==3.10.0 # via # anndata # mudata + # scanpy # scvi-tools idna==3.6 # via @@ -94,28 +96,37 @@ jmespath==1.0.1 # via botocore joblib==1.3.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) + # pynndescent + # scanpy # scikit-learn kiwisolver==1.4.5 # via matplotlib -lightning==2.3.3 +legacy-api-wrap==1.4 + # via scanpy +lightning==2.1.4 # via scvi-tools lightning-utilities==0.10.0 # via # lightning # pytorch-lightning # torchmetrics +llvmlite==0.43.0 + # via + # numba + # pynndescent markdown-it-py==3.0.0 # via rich markupsafe==2.1.3 # via jinja2 matplotlib==3.8.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # matplotlib-venn + # scanpy # seaborn matplotlib-venn==0.11.10 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) mdurl==0.1.2 # via markdown-it-py ml-collections==0.1.1 @@ -140,17 +151,26 @@ multidict==6.0.4 multipledispatch==1.0.0 # via numpyro natsort==8.4.0 - # via anndata + # via + # anndata + # scanpy nest-asyncio==1.5.8 # via orbax-checkpoint networkx==3.2.1 - # via torch + # via + # scanpy + # torch +numba==0.60.0 + # via + # pynndescent + # scanpy + # umap-learn numpy==1.26.2 # via + # efaar-benchmarking (pyproject.toml) # anndata # chex # contourpy - # efaar_benchmarking (pyproject.toml) # flax # geomloss # h5py @@ -161,19 +181,25 @@ numpy==1.26.2 # matplotlib-venn # ml-dtypes # mudata + # numba # numpyro # opt-einsum # optax # orbax-checkpoint # pandas + # patsy + # pyarrow # pyro-ppl # pytorch-lightning + # scanpy # scikit-learn # scipy # scvi-tools # seaborn + # statsmodels # tensorstore # torchmetrics + # umap-learn numpyro==0.13.2 # via scvi-tools opt-einsum==3.3.0 @@ -194,22 +220,36 @@ packaging==23.2 # matplotlib # plotly # pytorch-lightning + # scanpy + # statsmodels # torchmetrics pandas==2.1.4 # via + # efaar-benchmarking (pyproject.toml) # anndata - # efaar_benchmarking (pyproject.toml) # mudata + # scanpy # scvi-tools # seaborn + # statsmodels +patsy==0.5.6 + # via + # scanpy + # statsmodels pillow==10.3.0 # via matplotlib plotly==5.22.0 # via upsetplotly protobuf==4.25.1 # via orbax-checkpoint +pyarrow==17.0.0 + # via efaar-benchmarking (pyproject.toml) pygments==2.17.2 # via rich +pynndescent==0.5.13 + # via + # scanpy + # umap-learn pyparsing==3.1.1 # via matplotlib pyro-api==0.1.2 @@ -239,31 +279,49 @@ rich==13.7.0 # flax # scvi-tools s3fs==2023.12.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) +scanpy==1.10.3 + # via efaar-benchmarking (pyproject.toml) scikit-learn==1.3.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) + # pynndescent + # scanpy # scvi-tools + # umap-learn scipy==1.11.4 # via + # efaar-benchmarking (pyproject.toml) # anndata - # efaar_benchmarking (pyproject.toml) # jax # jaxlib # matplotlib-venn + # pynndescent + # scanpy # scikit-learn # scvi-tools + # statsmodels + # umap-learn scvi-tools==1.1.2 - # via efaar_benchmarking (pyproject.toml) -seaborn==0.12.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) +seaborn==0.13.2 + # via + # efaar-benchmarking (pyproject.toml) + # scanpy +session-info==1.0.0 + # via scanpy setuptools==70.0.0 # via lightning-utilities six==1.16.0 # via # docrep # ml-collections + # patsy # python-dateutil +statsmodels==0.14.4 + # via scanpy +stdlib-list==0.11.0 + # via session-info sympy==1.12 # via torch tenacity==8.3.0 @@ -278,7 +336,7 @@ toolz==0.12.0 # via chex torch==2.1.2 # via - # efaar_benchmarking (pyproject.toml) + # efaar-benchmarking (pyproject.toml) # geomloss # lightning # pyro-ppl @@ -296,7 +354,9 @@ tqdm==4.66.1 # numpyro # pyro-ppl # pytorch-lightning + # scanpy # scvi-tools + # umap-learn # upsetplotly typing-extensions==4.9.0 # via @@ -310,14 +370,16 @@ typing-extensions==4.9.0 # torch tzdata==2023.4 # via pandas +umap-learn==0.5.6 + # via scanpy upsetplotly==0.1.7 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) urllib3==2.0.7 # via # botocore # requests wget==3.2 - # via efaar_benchmarking (pyproject.toml) + # via efaar-benchmarking (pyproject.toml) wrapt==1.16.0 # via aiobotocore yarl==1.9.4 diff --git a/tests/test_benchmarking.py b/tests/test_benchmarking.py index 040ce1e..14b28c3 100644 --- a/tests/test_benchmarking.py +++ b/tests/test_benchmarking.py @@ -2,8 +2,70 @@ import numpy as np import pandas as pd +import pytest +from sklearn.utils import Bunch from efaar_benchmarking import benchmarking, constants +from efaar_benchmarking.benchmarking import ( + AggregateBy, + AverageType, + BenchmarkConfig, + compound_gene_benchmark, + compute_metrics, + compute_similarities, + process_predictions, + sample_for_item, +) + + +@pytest.fixture +def sample_truth_data(): + """Create sample ground truth data with known properties.""" + return pd.DataFrame( + { + "treatment": ["compound1", "compound1", "compound2", "compound2"], + "gene_symbol": ["gene1", "gene2", "gene1", "gene2"], + "nM_value": [100, 5000, 15000, 500], # Mix of active, gray zone, and inactive + } + ) + + +@pytest.fixture +def sample_map_data(): + """Create sample embedding data with known similarities.""" + features = pd.DataFrame( + {"feature_1": [1.0, 0.0, 0.0, 1.0], "feature_2": [0.0, 1.0, 1.0, 0.0]}, + index=["compound1_id", "compound2_id", "gene1_id", "gene2_id"], + ) + + metadata = pd.DataFrame( + { + "perturbation": ["compound1", "compound2", "gene1", "gene2"], + "concentration": [1.0, 1.0, np.nan, np.nan], + }, + index=["compound1_id", "compound2_id", "gene1_id", "gene2_id"], + ) + + return Bunch(features=features, metadata=metadata) + + +@pytest.fixture +def sample_map_data_df(sample_map_data): + """Create sample embedding data with known similarities as a single DataFrame.""" + return pd.concat([sample_map_data.features, sample_map_data.metadata], axis=1) + + +@pytest.fixture +def mock_read_csv(monkeypatch): + def mock_read_csv(path): + data = { + "treatment": ["compound1", "compound2"], + "gene_symbol": ["gene1", "gene2"], + "nM_value": [500, 1500], + } + return pd.DataFrame(data) + + monkeypatch.setattr(pd, "read_csv", mock_read_csv) def test_pert_signal_consistency_metric(): @@ -60,3 +122,199 @@ def test_filter_relationships(): df = pd.DataFrame({"entity1": ["A", "B", "A", "C", "D"], "entity2": ["B", "A", "A", "D", "C"]}) filtered_df = benchmarking.filter_relationships(df) assert len(filtered_df) == 2 + + +@pytest.mark.parametrize( + "compound, gene, concentration, expected", + [ + ("compound1", "gene1", 1.0, 0.0), + ("compound2", "gene1", 1.0, 1.0), + ("compound1", "gene3", 10.0, None), + ], +) +def test_cosine_similarity_from_map(compound, gene, concentration, expected, sample_map_data_df): + result = benchmarking.cosine_similarity_from_map(compound, gene, concentration, sample_map_data_df) + if result is not None: + assert np.isclose(result, expected, atol=1e-4) + else: + assert result == expected + + +def test_compound_gene_benchmark(mock_read_csv, sample_map_data): + aps_df = benchmarking.compound_gene_benchmark( + sample_map_data, activity_threshold=1000, benchmark_data_dir="dummy_dir" + ) + + assert not aps_df.empty + assert list(aps_df.columns) == [ + "concentration", + "average_precision", + "auc_roc", + "average_precision_baseline", + "auc_roc_baseline", + ] + + +def test_compute_similarities_basic(sample_map_data): + """Test basic similarity computation.""" + truth = pd.DataFrame({"treatment": ["compound1", "compound2"], "gene_symbol": ["gene1", "gene2"]}) + + sims = compute_similarities(truth, sample_map_data, "perturbation") + + assert isinstance(sims, pd.DataFrame) + assert sims.shape == (2, 2) + assert np.isclose(sims.loc[("compound2", 1.0), "gene1"], 1.0) + + +def test_compute_similarities_randomized(sample_map_data): + """Test randomized similarity computation.""" + truth = pd.DataFrame({"treatment": ["compound1"], "gene_symbol": ["gene1"]}) + + sims = compute_similarities(truth, sample_map_data, "perturbation", randomize=True) + + assert isinstance(sims, pd.DataFrame) + assert sims.shape == (1, 1) + assert 0 <= sims.iloc[0, 0] <= 1 + + +def test_sample_for_item(): + """Test negative sampling logic.""" + item_data = pd.DataFrame({"gene_symbol": ["gene1", "gene2", "gene3"], "nM_value": [100, 5000, 15000]}) + pool = {"gene1", "gene2", "gene3", "gene4", "gene5"} + + items, labels = sample_for_item( + item_data, + pool, + activity_threshold=1000, + inactivity_threshold=10000, + target_col="gene_symbol", + min_negatives=2, + random_seed=42, + ) + + assert len(items) > 0 + assert len(labels) == len(items) + assert sum(labels) == 1 # Only gene1 should be positive + assert "gene2" not in items # Should be excluded as it's in gray zone + + +def test_compute_metrics(): + """Test metric computation with known values.""" + scores = np.array([0.9, 0.8, 0.3, 0.2]) + labels = np.array([1, 0, 0, 1]) + + ap, auc = compute_metrics(scores, labels) + + assert auc == 0.5 + assert ap == 0.75 + + +def test_full_benchmark_macro_compound(sample_truth_data, sample_map_data): + """Test full benchmark with macro averaging by compound.""" + config = BenchmarkConfig( + average_type=AverageType.MACRO, + aggregate_by=AggregateBy.COMPOUND, + min_negatives=2, # Using min_negatives + random_seed=42, + quantiles=[0.25, 0.5, 0.75], # Include quantiles if applicable + ) + + results = compound_gene_benchmark( + map_data=sample_map_data, + activity_threshold=1000, + inactivity_threshold=10000, + truth_data=sample_truth_data, + config=config, + ) + + assert isinstance(results, pd.DataFrame) + assert "concentration" in results.columns + assert "average_precision" in results.columns + assert "auc_roc" in results.columns + assert "average_precision_baseline" in results.columns + assert "auc_roc_baseline" in results.columns + # If quantiles are included + if config.quantiles: + for q in config.quantiles: + assert f"ap_quantile_{q}" in results.columns + assert len(results) > 0 + assert "max" in results["concentration"].values + + +def test_full_benchmark_micro_gene(sample_truth_data, sample_map_data): + """Test full benchmark with micro averaging by gene.""" + config = BenchmarkConfig( + average_type=AverageType.MICRO, + aggregate_by=AggregateBy.GENE, + min_negatives=2, + random_seed=42, + ) + + results = compound_gene_benchmark( + map_data=sample_map_data, + activity_threshold=1000, + inactivity_threshold=10000, + truth_data=sample_truth_data, + config=config, + ) + + assert isinstance(results, pd.DataFrame) + assert all(results["auc_roc_baseline"] == 0.5) + + +def test_benchmark_edge_cases(sample_map_data): + """Test benchmark behavior with edge cases.""" + # Empty truth data + empty_truth = pd.DataFrame(columns=["treatment", "gene_symbol", "nM_value"]) + config = BenchmarkConfig(random_seed=42) + with pytest.raises(ValueError): + compound_gene_benchmark(map_data=sample_map_data, truth_data=empty_truth, config=config) + + # All inactive data + all_inactive = pd.DataFrame( + { + "treatment": ["compound1"], + "gene_symbol": ["gene1"], + "nM_value": [20000], # Above inactivity threshold + } + ) + results = compound_gene_benchmark(map_data=sample_map_data, truth_data=all_inactive, config=config) + assert len(results) > 0 + assert all(results["average_precision"] == 0.0) # No positives should give 0 AP + + +def test_process_predictions(sample_truth_data, sample_map_data): + """Test prediction processing logic.""" + config = BenchmarkConfig( + min_negatives=2, + random_seed=42, + ) + similarities = compute_similarities(sample_truth_data, sample_map_data, "perturbation") + + predictions = process_predictions( + sample_truth_data, similarities, config, thresholds=(1000, 10000), pert_col="perturbation" + ) + + assert isinstance(predictions, dict) + assert "max" in predictions + assert all(isinstance(p, list) for p in predictions.values()) + + # Check prediction format + for conc, preds in predictions.items(): + for scores, labels in preds: + assert isinstance(scores, np.ndarray) + assert isinstance(labels, np.ndarray) + assert len(scores) == len(labels) + assert set(labels).issubset({0, 1}) + + +def test_config_validation(): + """Test configuration validation.""" + with pytest.raises(ValueError): + BenchmarkConfig(average_type="invalid") + + with pytest.raises(ValueError): + BenchmarkConfig(aggregate_by="invalid") + + with pytest.raises(ValueError): + BenchmarkConfig(min_negatives=-1) diff --git a/tox.ini b/tox.ini index 7bc3f23..c832e33 100644 --- a/tox.ini +++ b/tox.ini @@ -5,7 +5,7 @@ envlist = py3{11}, report, style [testenv] commands = mypy - pytest + coverage run -m pytest passenv = * usedevelop = true setenv =