lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nnc2ccccn12)C(=O)N1CCc2ccccc2C1
InChIKey: DUNRATNJXUJSDZ-UHFFFAOYSA-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 338.44, ALogP 2.79, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): N#Cc1ccccc1NCc1ccccc1
InChIKey: JNNJQGFCEMZAQR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.17, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: BSFRKOHOTRBBTD-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.62, ALogP 5.16, HBA 2, HBD 2, PSA 35.83, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIKey: QZFMMUVWJITBKG-NRFANRHFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 3.49, HBA 7, HBD 2, PSA 115.07, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(C(=O)N(CC)Cc2ccccc2)cc1
InChIKey: XKIKZWDVZRCXHB-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.52, ALogP 5.01, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): COc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIKey: XSUHNVWUVIMQIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.31, ALogP 3.28, HBA 5, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2c(C)cccc2C)c(=O)c1C#N
InChIKey: BTQNRLPDPOAICZ-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.4, ALogP 2.43, HBA 5, HBD 1, PSA 84.12, QED 0.91
Compound (SMILES): CCCCN(CCCNc1[nH]cnc2ncnc1-2)c1ccccc1
InChIKey: MXRGWNQAUXPWNA-UHFFFAOYSA-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 324.43, ALogP 3.41, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): Cc1cc2cc(CCNC(=O)CC(C)C)c(O)nc2cc1C
InChIKey: JVHSYQLDXSDMAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.4, ALogP 3.26, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): c1cncc(-c2noc(-c3ccco3)n2)c1
InChIKey: WNMZRKCSRYCUFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCc1cccnc1
InChIKey: HUKVXBDNPDQNGZ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.35, ALogP 2.42, HBA 4, HBD 1, PSA 59.06, QED 0.82
Compound (SMILES): CSc1ccc(CN(C)CC(=O)Nc2c(F)cccc2F)cc1.O=C(O)C(=O)O
InChIKey: QGLTYVFXQZJZLX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2248.71 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.41, ALogP 3.76, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: LQFKSRFGAJDRTN-UHFFFAOYSA-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 503.58, ALogP 4.42, HBA 8, HBD 2, PSA 111.28, QED 0.23
Compound (SMILES): COc1ccc2nc(Nc3sc4c(c3C(N)=O)CCCC4)sc2c1
InChIKey: JQJQUYKJADJECW-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.48, ALogP 4.09, HBA 6, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc2c(c1)OCO2
InChIKey: LFGBPLVCYUWUNB-GQCTYLIASA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C#N
InChIKey: KXRPKDYQNKJCNV-UHFFFAOYSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 480.51, ALogP 3.99, HBA 7, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1
InChIKey: DBSNKWBSQKGDGB-SNAWJCMRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3774 nM (pChEMBL 5.420000076293945)
Descriptors: MW 253.69, ALogP 1.64, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GXRWFQXJMISBIT-UHFFFAOYSA-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 280.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2C)c1
InChIKey: SZEOGUBNOIXRLP-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 3.59, HBA 3, HBD 3, PSA 90.54, QED 0.76
Compound (SMILES): COc1cccc(OCc2nc3ccccc3[nH]2)c1
InChIKey: YAQPIVNQPGVNPJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1C
InChIKey: YKSWZIFCESBMDK-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.36, ALogP 2.48, HBA 5, HBD 2, PSA 110.57, QED 0.57
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1ccccc1OCC)S(C)(=O)=O
InChIKey: QYFRPSWHAIYGKZ-UHFFFAOYSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.43, ALogP 2.39, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl
InChIKey: QZQNPVGLZUWMEU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.22, ALogP 4.05, HBA 6, HBD 1, PSA 115.61, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(NN=C(C(=O)OC)C(=O)OC)c(C(=O)OCC)c1C
InChIKey: DKGIBQCLDPNXIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.41, ALogP 1.52, HBA 11, HBD 1, PSA 129.59, QED 0.23
Compound (SMILES): Cc1cccc(C)c1N=C(S)NC1CCCCC1
InChIKey: OCMYHFQTAXFURL-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.42, ALogP 4.14, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): NC(=Nc1ccccc1C(F)(F)F)Nc1nc(O)c2c(n1)CCC2
InChIKey: XFKHVPWQAXWFGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.31, ALogP 2.75, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): O=P(O)(O)O.c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNBQNGDMZFETMP-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC
InChIKey: QKPUGUPHLFCRFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 3.6, HBA 8, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIKey: AWYYUOPNOHKLRV-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.51, ALogP 1.04, HBA 11, HBD 1, PSA 130.69, QED 0.44
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIKey: LWNGGONFUWRODU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.48, ALogP 3.7, HBA 6, HBD 2, PSA 74.59, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc1[N+](=O)[O-]
InChIKey: DLSGPSVPEOIBNK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.46, ALogP 3.47, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): CCCc1cc(O)nc(SCCOc2ccc(OCC)cc2)n1
InChIKey: PQIJVQFNGOHQCU-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.44, ALogP 3.7, HBA 6, HBD 1, PSA 64.47, QED 0.43
Compound (SMILES): CC(C(=O)O)N1C(=O)c2cccc3cccc1c23
InChIKey: JFJNKFCRNNIBAI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 2.27, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIKey: SIFVFFOQUAOJCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 4.64, HBA 7, HBD 1, PSA 73.22, QED 0.31
Compound (SMILES): CSc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1
InChIKey: QALFLLBPZVVXJS-UHFFFAOYSA-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 403.51, ALogP 4.25, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIKey: OMXNJEPDBPYUMV-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.46, ALogP 1.97, HBA 4, HBD 1, PSA 70.08, QED 0.83
Compound (SMILES): CCO/C=C1/C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21
InChIKey: YXSGCTHHAXSUFW-SFQUDFHCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 323.35, ALogP 3.26, HBA 4, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1
InChIKey: GXRWXOLSVJGOJA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 0.81, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1
InChIKey: KSQDEYUELODZAL-UHFFFAOYSA-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 425.54, ALogP 4.31, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1
InChIKey: JNTRZKYBQWUSOL-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.53, ALogP 4.96, HBA 7, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIKey: YVKIFRYLURJFKP-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 485.95, ALogP 1.25, HBA 7, HBD 1, PSA 130.16, QED 0.45
Compound (SMILES): CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C
InChIKey: HFIOZFQLVQYJJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.47, ALogP 3.12, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C)nc2nc(C)nn12
InChIKey: KICPAHCLLZENIZ-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.75, ALogP 3.15, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1
InChIKey: DQSLDMQPJAEKCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 3.38, HBA 7, HBD 2, PSA 103.02, QED 0.75
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3nc(O)c4ccccc4n3)o2)c1
InChIKey: SYTZRFHKQVGCPR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 3.9, HBA 8, HBD 1, PSA 94.16, QED 0.5
Compound (SMILES): O=Cc1ccc(OC(=O)CCCCC(=O)Oc2ccc(C=O)cc2)cc1
InChIKey: UUKJTEWPOFXMNT-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.36, ALogP 3.38, HBA 6, HBD 0, PSA 86.74, QED 0.3
Compound (SMILES): COC(=O)c1nc(NNC(=O)c2ccccc2)sc1-c1ccccc1
InChIKey: YLFQJNBXHGJJAW-UHFFFAOYSA-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 353.4, ALogP 3.35, HBA 6, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CC1=NN(C(=O)c2csc(C)c2)C(O)(C(F)(F)F)C1
InChIKey: JNHAKFROIIHHHS-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.28, ALogP 2.53, HBA 4, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccn1
InChIKey: HAOYXBONSHMNOG-UHFFFAOYSA-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 382.46, ALogP 1.49, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZMEWPWRPNHFDRC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 232.26, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: RJQCDBSTSVHQLN-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.59, ALogP 4.67, HBA 7, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OC(C)C
InChIKey: PVTADMTUWXIBHN-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.39, ALogP 2.15, HBA 8, HBD 2, PSA 127.94, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: QHIMQWUFHXDTMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.99, ALogP 4.22, HBA 6, HBD 1, PSA 101.49, QED 0.43
Compound (SMILES): c1cc2nncn2nc1N1CCCC1
InChIKey: CJJDVJQSWBFNGU-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.22, ALogP 0.72, HBA 5, HBD 0, PSA 46.32, QED 0.66
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: CXLXXEFVLRBCIF-UHFFFAOYSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.7, ALogP 1.99, HBA 5, HBD 1, PSA 72.7, QED 0.92
Compound (SMILES): CCn1c(SCC(N)=O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: BZYCHFUTSDIQHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.52, ALogP 3.25, HBA 8, HBD 1, PSA 91.62, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])cc1
InChIKey: PIAVIMLTJUQQJD-UHFFFAOYSA-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 318.29, ALogP 2.16, HBA 7, HBD 1, PSA 111.79, QED 0.51
Compound (SMILES): CN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: JDIXJTOGZIFVTO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.5, ALogP 2.78, HBA 7, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCCO5)CC2)cc1
InChIKey: LSWHRRHIYUWTCW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.39, HBA 6, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: POYASDCQBXPHNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.36, ALogP 2.81, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1
InChIKey: XCBDKUQLMWHYBE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.54
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCN(C(=O)c2ccco2)CC1
InChIKey: DEANCAUANVTPPW-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.53, ALogP 3.33, HBA 5, HBD 0, PSA 83.19, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(F)cc2)CC1
InChIKey: PNTYXZGREWTUFY-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.49, ALogP 3.13, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O=C(c1nnsc1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: GQDWBQKIPREMOP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9507 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.84, ALogP 1.5, HBA 7, HBD 0, PSA 89.46, QED 0.81
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCC2(CC1)OCCO2
InChIKey: WKMOITBATSCTEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.49, ALogP 2.52, HBA 7, HBD 2, PSA 102.12, QED 0.68
Compound (SMILES): Br.Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: MLUCGQJSQHEYRX-UHFFFAOYSA-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 202.28, ALogP 2.49, HBA 3, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COCCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: RHFUSZLHDBDHDS-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.53, ALogP 3.68, HBA 6, HBD 1, PSA 77, QED 0.45
Compound (SMILES): N#CC1=C2NC(=O)c3ccccc3N2C(c2ccccc2)C1=O
InChIKey: GPJAFDRFLJPTNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.31, ALogP 2.3, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1
InChIKey: APDSBBZLRFXCJY-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.48, ALogP 4.17, HBA 5, HBD 1, PSA 91.98, QED 0.62
Compound (SMILES): CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O
InChIKey: NPGFFTVPAHXLGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 1.11, HBA 9, HBD 0, PSA 101.13, QED 0.64
Compound (SMILES): COCCCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: XQKRIRUOYLHEMT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.78, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.68
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: BCRBOISTTLVWDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 4.17, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: PSDPERIMKWHVLJ-HMMYKYKNSA-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 494.58, ALogP 4.73, HBA 6, HBD 1, PSA 107.67, QED 0.34
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)c1
InChIKey: CETCBEGEYRJZHP-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.46, ALogP 3.78, HBA 6, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)NC(=O)CO2
InChIKey: JBGIXIJVTGHAEK-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.38, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): NC(=NOCC(=O)Nc1cccc2ccccc12)c1nonc1N
InChIKey: SWIRTPALVKATBH-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.32, ALogP 1.08, HBA 7, HBD 3, PSA 141.65, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1
InChIKey: FOODIZRFHBFNPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.56, ALogP 2.92, HBA 8, HBD 2, PSA 114.27, QED 0.64
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1OC
InChIKey: AKSWUXFHVQCOCT-RMKNXTFCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.36, ALogP 3.13, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): c1cncc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: UOCNXFQUYOQRMI-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.38, ALogP 3.3, HBA 6, HBD 0, PSA 55.97, QED 0.72
Compound (SMILES): CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CC(C)C)CCC1=O
InChIKey: FKMYFACHUJITIR-IBGZPJMESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.48, ALogP 5.15, HBA 3, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)c1
InChIKey: KVQSVBDOELEWHD-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.35, ALogP 4.38, HBA 7, HBD 0, PSA 65.97, QED 0.53
Compound (SMILES): COc1ccccc1CCNC(=O)c1csc2c1CCCC2
InChIKey: UGQKFKDMYSXKJT-UHFFFAOYSA-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 315.44, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: VAHXWPCPCXYHCI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.32, ALogP 1.36, HBA 4, HBD 1, PSA 87.57, QED 0.9
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1
InChIKey: CZCFRGRXCHNTJK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 1.83, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CCCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WOFNMZNJGZJHJO-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 224.3, ALogP 4.34, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(c3ccccn3)CC2)cc1OCc1ccccc1
InChIKey: NJSCBCNYQNEEFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 3.99, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1
InChIKey: XMUPEJULCWRHED-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.4, ALogP 1.28, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C2=CC(=O)CCC2)CC1
InChIKey: DGTSHZIFZVVWQI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 2.45, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccoc3)c2CO1
InChIKey: IQOJUDDMZHTDSZ-UHFFFAOYSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.42, ALogP 4.33, HBA 6, HBD 0, PSA 85.35, QED 0.61