lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C
InChIKey: XJJAALYAYYMMKH-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.29, ALogP 2.5, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1
InChIKey: BHRZLQXUNCBBJD-SEYXRHQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.36, ALogP 3.43, HBA 4, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): Oc1c(C(O)(c2ccccc2)c2ccc3ccccc3c2O)ccc2ccccc12
InChIKey: GFHLSVFXRWFTIQ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.45, ALogP 5.69, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIKey: GXTLJSGDMQXDSZ-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 260.33, ALogP 1.6, HBA 6, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YZQKGRSNLHJEED-FMIVXFBMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.47, ALogP 4.23, HBA 6, HBD 1, PSA 79.16, QED 0.52
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1)C(=O)NCCCn1ccnc1
InChIKey: DJWIMNQNQGHKNG-ITYLOYPMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.61, ALogP 5.57, HBA 7, HBD 1, PSA 97.76, QED 0.13
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: IVDBCHMLCONBKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C(N)=O)CC1
InChIKey: FMNVUAXKHPGQSN-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 3.16, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc(-n2[nH]c(=O)c(-c3ccccn3)c2C)cc1
InChIKey: RAYLGOSAWMETHH-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 2.84, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChIKey: LACSRWAGKGRVDZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.5, ALogP 3.91, HBA 8, HBD 1, PSA 122.02, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1
InChIKey: HAGMYIYXKZBRNN-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.42, ALogP 2.71, HBA 7, HBD 0, PSA 85.27, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)N1CCOCC1
InChIKey: MVWIJRRHQKNOJU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.33, ALogP 3.45, HBA 3, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): COc1cccc2c(S)c(CCC(C)=O)c(C)nc12
InChIKey: GTIMIRXTVQAQKH-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.37, ALogP 3.36, HBA 4, HBD 1, PSA 39.19, QED 0.87
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: FJPDZANKNWASBU-UHFFFAOYSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.5, ALogP 2.88, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): COc1cc(OC)c(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(-c4ccccc4)[nH]nc3n2)cc1OC
InChIKey: FJOGKHJNIJAJMV-UHFFFAOYSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.54, ALogP 5.39, HBA 6, HBD 2, PSA 98.36, QED 0.29
Compound (SMILES): COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1
InChIKey: CDNLWJKHJRCMDV-IAYJWLRFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.27, ALogP 2.93, HBA 4, HBD 1, PSA 65.61, QED 0.5
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: KYMWNKDHIXYIBT-CCEZHUSRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.4, ALogP 2.09, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(F)c(Cl)c3)nc2n1
InChIKey: XRPDNLSBKNYYBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.73, ALogP 3.64, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): CCOC(=O)c1snc(-c2ccc(F)cc2)c1N
InChIKey: MSAJPWUZVXXYQR-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.71, HBA 5, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WZYFUROSSURMGZ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.55, ALogP 2.81, HBA 7, HBD 2, PSA 98.3, QED 0.51
Compound (SMILES): Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1
InChIKey: TVEWWDBZDFOADQ-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 304.44, ALogP 3.85, HBA 4, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1
InChIKey: TWVBAYJJPMWRLM-FNORWQNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.83, ALogP 2.29, HBA 5, HBD 3, PSA 92.6, QED 0.43
Compound (SMILES): CC1(C)CC(Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1
InChIKey: NQIGBASDJIFWRK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.48, ALogP 5.15, HBA 3, HBD 3, PSA 36.09, QED 0.73
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIKey: XKGYMEZDXUIVFP-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.71, ALogP 4.43, HBA 5, HBD 1, PSA 37.88, QED 0.55
Compound (SMILES): CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1
InChIKey: BNIUPHKLLWSGIS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 466.65, ALogP 2.09, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: OAAFPYLKYQKPBW-AATRIKPKSA-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.58, ALogP 2.24, HBA 10, HBD 0, PSA 111.16, QED 0.37
Compound (SMILES): CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: VQJDIRREVPLGPB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1
InChIKey: ZTBAYPBTARIWTP-PBVYKCSPSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12
InChIKey: LFTJAKPWMYCYTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.3, ALogP 0.96, HBA 7, HBD 1, PSA 103.18, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccco1
InChIKey: VFRGLKOREIOWJZ-UHFFFAOYSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.28, ALogP 3.67, HBA 4, HBD 2, PSA 84.06, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CSc2ccccn2)cc1
InChIKey: FVVSXOTVWWSSAK-UHFFFAOYSA-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 243.33, ALogP 3.37, HBA 3, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): CCOc1cccc2c1OC(c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)CC21
InChIKey: URSARZODZYMFIL-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 464.52, ALogP 5.25, HBA 8, HBD 0, PSA 74.89, QED 0.47
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: AIWUHOMYUGXUCX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 2.03, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21
InChIKey: GCORWAMTSXQCDG-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.41, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.88
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1
InChIKey: IDKIFUIWXQDDQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.58, ALogP 3.76, HBA 6, HBD 2, PSA 113.62, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-YKSAKOAQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S
InChIKey: DKASVHITOBKZRI-ATVHPVEESA-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 383.52, ALogP 2.81, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12
InChIKey: JDRLHXGEORDYKF-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 331.39, ALogP 3.31, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: RIUUDYLGTOWDBY-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 3.02, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIKey: AFAIELJLZYUNPW-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1cccc2ccccc12)CCC3
InChIKey: SFMCCXMEPNMTTL-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 315.38, ALogP 4.05, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CCCC1(C(=O)OC)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: HPZHUUGTFAHAEA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 1.76, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: QTECLMZPRWGCNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): Cl.OCCN(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: PQPWBPLQTDHUHY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.48, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1
InChIKey: HKOTYAKEPYZKHN-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4262 nM (pChEMBL 5.369999885559082)
Descriptors: MW 410.45, ALogP 3.27, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIKey: LNROJYWTBBRMMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.31, ALogP 3.37, HBA 5, HBD 0, PSA 66.2, QED 0.72
Compound (SMILES): CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MTHDJZLMERZSHH-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6113 nM (pChEMBL 5.214000225067139)
Descriptors: MW 462.32, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C.O=C(O)C(=O)O
InChIKey: XTXKKFPNLSBGQM-UHFFFAOYSA-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 456.64, ALogP 4.61, HBA 8, HBD 0, PSA 58.56, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
InChIKey: NCICBKOUGMFPRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.46, ALogP 3.54, HBA 6, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: YAMCTSNYQQTZCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.43, ALogP 0.92, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1
InChIKey: LBULVQIAQUOMQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: GJQPNMSIKFOZTA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.31, ALogP 1.05, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: QPUYIMLYYJDHLD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.96, ALogP 3.42, HBA 7, HBD 0, PSA 78.59, QED 0.44
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2o1
InChIKey: DUCXQFAHDINGEV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: RVSHTIRVZIHMIC-GDNBJRDFSA-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 407.49, ALogP 2.95, HBA 7, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: IAOBGROLZYCZLN-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: XJSYSXHTWIZCMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.98, ALogP 4.8, HBA 6, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCn2c1nc1ccccc12
InChIKey: LPJUVMOAYGLXFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.26, ALogP 2.29, HBA 4, HBD 0, PSA 51.27, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1
InChIKey: VSLIORFJEVBLSG-UHFFFAOYSA-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 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: CVEWHOBPQRANRF-HMMYKYKNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.55, ALogP 5.89, HBA 4, HBD 0, PSA 45.56, QED 0.54
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
InChIKey: CRPJFFCFQDTCKF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): CCCCN1C(=O)/C(=C\c2ccco2)C(=O)N(CCc2ccccc2)C1=O
InChIKey: RMKGLERGVUKAJF-OBGWFSINSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.42, ALogP 3.5, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIKey: ZKMSQFNCYCQUPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 3.61, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
InChIKey: IWTGDPQQVJFJHY-UHFFFAOYSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.45, ALogP 0.63, HBA 7, HBD 4, PSA 142.7, QED 0.36
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ZYGYCMUYEJACGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.57, ALogP 3.98, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.Cl
InChIKey: VZMLTQMPRKQJAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1
InChIKey: AFNRNLJHETZADJ-UYRXBGFRSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\C=C\c1ccco1
InChIKey: BFUPUTNYJMGQRD-NQDFZQDQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.71, ALogP 3.83, HBA 4, HBD 0, PSA 51.8, QED 0.64
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2
InChIKey: URRAEHCQHZSLIK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.32, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1
InChIKey: QYUFUYCMLKOCMZ-UHFFFAOYSA-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 436.57, ALogP 3.8, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: BHNGHXARKBYTKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: FNPUYOVZKMKXSP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 321.8, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.Cl
InChIKey: KTSRCTOUNGGQEI-VKZSXHDKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 569.61, ALogP 2.16, HBA 11, HBD 4, PSA 163.06, QED 0.33
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1
InChIKey: CGYIUMHUNJWRHG-VLGSPTGOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.55, ALogP 5.97, HBA 5, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: BVEGLWLOQHKZSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.44, ALogP 4.92, HBA 7, HBD 1, PSA 78.27, QED 0.21
Compound (SMILES): CCOC(=O)NC1(NC2CCCCC2)Oc2ccccc2O1
InChIKey: WJWHLTYQIODPJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.36, ALogP 2.74, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): CSc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: SGIBNZUHFWIYBS-UHFFFAOYSA-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 376.44, ALogP 4.59, HBA 7, HBD 1, PSA 60.68, QED 0.53
Compound (SMILES): NC(=O)c1cc(N)ccc1N1CCCC1
InChIKey: ZGAKJYKEQQWIJS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 0.97, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1
InChIKey: DXKAYSICARRIKC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DNBGXCVAILAKLK-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 6.51, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: ZYKVVQSFNRWTTL-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.72, ALogP 4.45, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
InChIKey: CKVUEBWMWPNVGO-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.5, ALogP 6.14, HBA 2, HBD 0, PSA 21.17, QED 0.26
Compound (SMILES): Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(S)=NCC1CCCO1
InChIKey: VYKPQMDLIBVXSJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.27, ALogP 4.73, HBA 4, HBD 3, PSA 82.33, QED 0.31
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccsc1
InChIKey: LJYZJHGTUXHVOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 2.44, HBA 7, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1
InChIKey: WEUJGAHGBPEZIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.55, ALogP 6.74, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIKey: PVRDHKBVCDWVPD-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.33, ALogP 0.76, HBA 7, HBD 1, PSA 106.94, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2CC(c3cccc(OC)c3OC)=NO2)cc(OC)c1OC
InChIKey: YGWFWAPUTWVGDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 2.86, HBA 8, HBD 1, PSA 96.84, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: YBTRRBWMZQSUPI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.86, ALogP 5.34, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LYIXDMRSDTZYCF-NYYWCZLTSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC
InChIKey: ULLXPBFGTJZUJY-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.97, ALogP 5.06, HBA 8, HBD 2, PSA 106.35, QED 0.29
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UPIVRRBTJDKTRX-JXMROGBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.34, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1
InChIKey: NNPNJLVTDNFTKX-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 367.47, ALogP 4.63, HBA 6, HBD 3, PSA 78.6, QED 0.51