lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIKey: VDXQRSFAXICNTA-BUVRLJJBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.64, ALogP 3.08, HBA 6, HBD 2, PSA 87.96, QED 0.32
Compound (SMILES): C/C(CC(=O)N1CCCC1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: BJTMBQMZDIWGLR-DEDYPNTBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 2.66, HBA 4, HBD 2, PSA 82, QED 0.66
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: PBJPBRYDLCFTFX-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.75, ALogP 3.02, HBA 6, HBD 3, PSA 96.42, QED 0.39
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O
InChIKey: XAGCHARTNJUMPC-LICLKQGHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 282.35, ALogP 2.97, HBA 5, HBD 2, PSA 70.4, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(O)c1O
InChIKey: CUQSMROVLCUQPQ-FYJGNVAPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.84, HBA 5, HBD 3, PSA 76.29, QED 0.38
Compound (SMILES): COc1ccc(/C=N/n2c(N)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: WSTPMBQHMGOWAX-PCLIKHOPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.44, ALogP 4.69, HBA 5, HBD 1, PSA 65.43, QED 0.52
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(Cl)cc2)c(=O)o1
InChIKey: WESUYTAMNDDMTJ-VIZOYTHASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
InChIKey: GQDHBRVZHCFHCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.59, ALogP 3.18, HBA 6, HBD 3, PSA 95.15, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1cccc([N+](=O)[O-])c1
InChIKey: HRSNMDNJDZVCKQ-WOJGMQOQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1cccs1
InChIKey: TVIVJHZHPKNDAQ-MHWRWJLKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.39, ALogP 3.41, HBA 4, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): Oc1cccc(/C=N/Cc2ccccc2)c1O
InChIKey: KPXVMHSEGZWIOA-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.26, ALogP 2.72, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1OC
InChIKey: FHQKBBWORTYUBR-QCWLDUFUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 528.52, ALogP 3.23, HBA 10, HBD 0, PSA 126.63, QED 0.23
Compound (SMILES): COc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIKey: WDYSVVYLZDOACC-WQRHYEAKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1
InChIKey: CBVONXPKGLUAFJ-FOKLQQMPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.47, ALogP 2.8, HBA 8, HBD 2, PSA 111.6, QED 0.38
Compound (SMILES): CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIKey: XJQCHMWUHJXDOM-HNENSFHCSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 356.45, ALogP 3.25, HBA 6, HBD 1, PSA 67.98, QED 0.92
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccc(O)c(O)c1
InChIKey: YSLIHMORGMIAII-OQLLNIDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.33, ALogP 2.69, HBA 4, HBD 2, PSA 56.06, QED 0.62
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OCCOc1ccccc1)C2c1ccc(C)o1
InChIKey: LYRVTNLXDCBQMP-HPNDGRJYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.53, ALogP 4.66, HBA 8, HBD 1, PSA 107.56, QED 0.27
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccnc2)/C1=C(\O)OC(C)C
InChIKey: GNLQWOGMYRWNIV-KNTRCKAVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 3.84, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1C
InChIKey: SNOKPOBGFORGGR-MVJLSESPSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 401.51, ALogP 3.89, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIKey: WYFQUHVGJVDDRG-UZYLVVNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.46, ALogP 2.32, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N\NC(=O)c2ccncc2)cc1
InChIKey: VVRABTICHFKFRA-PKAZHMFMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.38, ALogP 4.39, HBA 6, HBD 1, PSA 82.04, QED 0.24
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccncc2)c1
InChIKey: QCNYOBBFQKLOCI-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Br.COc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCO)cc1
InChIKey: BVOTZEUMVZHOEL-BLTQDSCZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.46, HBA 6, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): C/C(=N\c1ccc(Br)cc1)c1sc2ccccc2c1O
InChIKey: CBHRLZCFSLCIPK-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.25, ALogP 5.51, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O
InChIKey: PNVSTRHMYMCWLJ-FBHDLOMBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 1.38, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): N/C(=N\N=C\c1ccc(O)c(O)c1)c1nonc1N
InChIKey: OWUYROYGAKTCAH-YIXHJXPBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.23, ALogP -0.2, HBA 8, HBD 4, PSA 156.14, QED 0.26
Compound (SMILES): Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1
InChIKey: VIYPCMSAFNCFIA-GIDUJCDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: YMMOOJPJQRIRSF-VCHYOVAHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 393.81, ALogP 3.7, HBA 6, HBD 1, PSA 114.81, QED 0.4
Compound (SMILES): Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: GMAQWFNOXAPALG-SSDVNMTOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.3, ALogP 4, HBA 5, HBD 1, PSA 64.85, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC
InChIKey: KTWRZNOENSFNPG-QGOAFFKASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 3.56, HBA 4, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(C)n1
InChIKey: FEALPDJHZPQWLT-OBGWFSINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 3.37, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1
InChIKey: BEAQJIZBMQSFLV-UARQRVSZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  59192 nM (pChEMBL 4.228000164031982)
Descriptors: MW 336.39, ALogP 3.42, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIKey: WCDHRCGVSVNCDS-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.96, ALogP 2.39, HBA 6, HBD 3, PSA 103.26, QED 0.36
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Cl)c2)nc(NCc2ccccc2)n1
InChIKey: XZCQCHRLIZPEIN-LPYMAVHISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: YNCPHALRGSAFFN-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.63, QED 0.39
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1
InChIKey: DGKHGJPNZXTUPV-SSDVNMTOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.9, ALogP 4.15, HBA 7, HBD 1, PSA 72.69, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1
InChIKey: JFHKFWQDHDEOON-MHWRWJLKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cn1c(N/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: NZQHJAWSFQBHBZ-YBFXNURJSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6027 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.34, ALogP 3.5, HBA 4, HBD 2, PSA 58, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: NAHHPNZAFKIIEJ-ZMOGYAJESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.36, ALogP 4.61, HBA 7, HBD 0, PSA 70.12, QED 0.39
Compound (SMILES): CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: URVKQLUKRMFRKO-AWNIVKPZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 1.99, HBA 6, HBD 1, PSA 62.13, QED 0.68
Compound (SMILES): O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: QRISVVFLYTWCKJ-QFEZKATASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.43, ALogP 4.03, HBA 6, HBD 1, PSA 77.74, QED 0.4
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: VUMURMIANPQZCK-RQZCQDPDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.3, ALogP 2.78, HBA 5, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: OMPGJOQTZBOCKG-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)ccc12
InChIKey: FMVFIJKXWBXORA-AWQFTUOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.34, ALogP 2.24, HBA 8, HBD 2, PSA 144.27, QED 0.28
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O
InChIKey: PHICBLRJUHTHAI-UDWIEESQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 2.68, HBA 4, HBD 3, PSA 73.72, QED 0.42
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N/N=C(\C)c3ccccn3)cc2)cc1
InChIKey: ZPAAIBYWMSRZAJ-KOEQRZSOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.46, ALogP 4.21, HBA 5, HBD 1, PSA 72.81, QED 0.46
Compound (SMILES): C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1
InChIKey: YFCVUMHBJSILIC-VZCXRCSSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 4.05, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: MMEKHWLCJASBAK-XDHOZWIPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.43, ALogP 1.93, HBA 9, HBD 3, PSA 110, QED 0.42
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1cccs1
InChIKey: XZRHAUPXEHCGFW-JXTNESPGSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.23, ALogP 3.9, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1
InChIKey: BJNFTLNVRZKOSQ-RMLRFSFXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.5, ALogP 3.52, HBA 8, HBD 0, PSA 108.17, QED 0.28
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: QMMOPPTXWQARSA-PNHLSOANSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Counterscreen for procaspase-3 activators: absorbance-based biochemical high throughput dose response assay for activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 3157 nM (pChEMBL 5.500999927520752)
Descriptors: MW 506.63, ALogP 4.55, HBA 7, HBD 1, PSA 107.41, QED 0.35
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: KVZKQRJHGIFKAM-YBFXNURJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 4.1, HBA 7, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccc(F)cc2)CS1(=O)=O
InChIKey: MAMWVCXSLGYIGA-LFIBNONCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 2.48, HBA 5, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nn[nH]n2)c1
InChIKey: QWHAGNDMBYFSSR-RUDMXATFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 249.19, ALogP 0.26, HBA 8, HBD 3, PSA 142.22, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)cc1
InChIKey: VRIVBNOKZMBGCX-XVZKFWCKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.49, ALogP 3.29, HBA 7, HBD 3, PSA 137.17, QED 0.2
Compound (SMILES): O=C1/C(=N\c2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: YXRWEYKFWTUOIK-JVCXMKTPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1
InChIKey: RICQQHOHCJAIGC-RQZCQDPDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.42, ALogP 2.79, HBA 6, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(C)=O
InChIKey: JBYMTZHPNZIZJG-QOCHGBHMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 0, PSA 104.26, QED 0.48
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: PGZCKYYDSQEZCL-CNHKJKLMSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  28920 nM (pChEMBL 4.539000034332275)
Descriptors: MW 281.24, ALogP 3.25, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.74, ALogP 2.04, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIKey: RYRMQOBLCPDLEU-RDRPBHBLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.56, ALogP 4.59, HBA 7, HBD 1, PSA 109.84, QED 0.18
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: CQKLVJYDMLDRIW-KGENOOAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.43, ALogP 5.07, HBA 2, HBD 1, PSA 31.39, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccc(O)cc2)cc1)c1ccc(O)cc1.O=S(=O)(O)O
InChIKey: UJXBSKVSRRDQPY-VKCXLMSBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.45, ALogP 4.09, HBA 6, HBD 4, PSA 106.31, QED 0.37
Compound (SMILES): COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: WXJUGVRDGAAXMB-ZDLGFXPLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1
InChIKey: KDHMYSSPRFRNGI-GZTJUZNOSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCC1C1CCCCC1
InChIKey: PVBZSEMJXZETBJ-OBGWFSINSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.5, ALogP 3.99, HBA 2, HBD 2, PSA 36.42, QED 0.61
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1
InChIKey: GNXUWYKCQKFROW-XSFVSMFZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.36, ALogP 4.38, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2
InChIKey: VHBFOLKTZOKSCA-CHHVJCJISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): Oc1ccc(/C=N/c2cccc3ncccc23)c(O)c1
InChIKey: FUNZVMDJAHYSOY-VCHYOVAHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccccn1
InChIKey: PPKSJUNYJCLLNS-ZLJPUFJESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 3.3, HBA 7, HBD 1, PSA 80.87, QED 0.52
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VLPICWHEPQLHMF-UFWORHAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.27, ALogP 4.75, HBA 6, HBD 1, PSA 55.74, QED 0.51
Compound (SMILES): COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1
InChIKey: IJEGQNJDNKLMFC-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.4, ALogP 3.57, HBA 6, HBD 2, PSA 85.42, QED 0.42
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1
InChIKey: PGRGHDKSKHFSFM-SFQUDFHCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 3.56, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)cc(OC)c1O
InChIKey: KUAFGQNJXHDLQT-CXUHLZMHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.29, ALogP 2.25, HBA 6, HBD 2, PSA 75.97, QED 0.65
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)c1cccnc1
InChIKey: OTJKISFLGCHUEH-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.53, ALogP 4.02, HBA 7, HBD 1, PSA 70.48, QED 0.52
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: TZIKPOKMALALDY-PVZXKMMOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.36, ALogP 3.37, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
InChIKey: CJYCDMVJYJXMEA-RGVLZGJSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.35, ALogP 2.94, HBA 7, HBD 3, PSA 99.74, QED 0.3
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: PPEALPPPINMQNJ-RPPGKUMJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: PZQXQAZDYXIOEM-KGENOOAVSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 384.44, ALogP 1.47, HBA 7, HBD 4, PSA 108.63, QED 0.34
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C
InChIKey: HBCOFKCWJCOHJQ-XDHOZWIPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.44, ALogP 3.87, HBA 6, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: VWJXCHFLNCRZML-ZMOGYAJESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): CC/N=c1\sc(C(=O)NCCc2ccccc2)cc(=O)n1CC
InChIKey: FMOZCPFOZJAANZ-ZCXUNETKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.44, ALogP 1.82, HBA 5, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1
InChIKey: NYPOZXYLTBGMGL-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1
InChIKey: VTVDTICTXMGUGN-JJIBRWJFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 3.42, HBA 4, HBD 2, PSA 79.84, QED 0.65
Compound (SMILES): Oc1ccccc1/N=C/c1sc2ccccc2c1Cl
InChIKey: DKURWBHBLPEHHW-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): COc1cccc(N/N=C/c2cccc(Br)c2O)c1
InChIKey: PMIPVTUVXOELPQ-CXUHLZMHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15555 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.17, ALogP 3.61, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1
InChIKey: NTYFSSHHVSXJGP-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.85, ALogP 4.2, HBA 5, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CC1CC2=C(CC1/C=N/NC(N)=S)C(C)(C)CCC2
InChIKey: PPGJRHGXTKDCPC-RQZCQDPDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.45, ALogP 3.36, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: CGEVJIOKECMGHW-KGENOOAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.26, ALogP 3.2, HBA 6, HBD 0, PSA 59.72, QED 0.59
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2n1C(c1ccccc1)C(c1ccccc1)=NN=2
InChIKey: CTHGCMCEROPAJR-HMMYKYKNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.49, ALogP 3.07, HBA 6, HBD 1, PSA 66.95, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: KHEBKOCSOUDFRV-GZTJUZNOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3.83, HBA 5, HBD 1, PSA 76.76, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: XWHGQRSZCCNWII-AUEPDCJTSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 16258 nM (pChEMBL 4.789999961853027)
Descriptors: MW 392.77, ALogP 4.97, HBA 5, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccnc1
InChIKey: UEHLSZJDQXWTDH-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58