lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)COc3ccccc3)sc2c1C
InChIKey: YJUPFUTYTIDYFR-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 376.46, ALogP 3.86, HBA 7, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C
InChIKey: TWECINNZZYPBDZ-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 288.31, ALogP 1.05, HBA 7, HBD 1, PSA 100.1, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncccc2C(=O)NCc2ccccc2)c1
InChIKey: BXLQDAXOFDYPGK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCOC(C)C)nc12
InChIKey: YOACKAVJRGBMTC-PDGQHHTCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 474.65, ALogP 4.09, HBA 8, HBD 1, PSA 75.94, QED 0.33
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(F)cc1
InChIKey: JFKMKSXVWJRHHF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)c1ccc(NC(C)=O)cc1
InChIKey: QBDZKEQCGYZKQO-WEVVVXLNSA-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 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.23, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Br)cc1
InChIKey: CSCSSBBNBIBLEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.26, ALogP 2.03, HBA 5, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCCO3
InChIKey: OOPXDLRUHWEXAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.44, ALogP 3.61, HBA 6, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1
InChIKey: LBHWCHDGXKVYSA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 20443 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.49, ALogP 3.95, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1cccc(NC(S)=Nc2cc(C)cc(C)n2)c1
InChIKey: MCCHZJVDMBZCMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.39, ALogP 3.74, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1
InChIKey: OLEMAMTUKNYOAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.57, ALogP 2.93, HBA 6, HBD 0, PSA 86.53, QED 0.73
Compound (SMILES): S=C(NC1CCCCC1)N(CCc1ccccc1)CCc1ccccc1
InChIKey: YMCDMXDIGIITIJ-UHFFFAOYSA-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 366.57, ALogP 4.98, HBA 1, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2
InChIKey: KCNBYJLHYHDGMM-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.77, ALogP 2.93, HBA 5, HBD 0, PSA 58.68, QED 0.76
Compound (SMILES): CCN(CC)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: DVJPLNBIBGQAAK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.52, ALogP 4.23, HBA 5, HBD 1, PSA 61.18, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)no1
InChIKey: APTLKPVSDOYUBN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.28, ALogP 3.93, HBA 6, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)s1
InChIKey: RDYHKXCSTWFILI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.91, ALogP 3.48, HBA 9, HBD 2, PSA 105.83, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIKey: YXNIZUNVSZPBLA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.63, ALogP 3.74, HBA 6, HBD 1, PSA 108.64, QED 0.69
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)cc1OC
InChIKey: NSGSCGILGBYTNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.45, ALogP 1.04, HBA 7, HBD 1, PSA 97.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1ccccc1)CC2
InChIKey: RRYQOPSEGQPMDL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.44, ALogP 3.68, HBA 3, HBD 1, PSA 34.06, QED 0.53
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: HEVUCIJOSLTWOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.34, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CSc1nc(N2CCOCC2)c2c(c1C#N)CCCCC2
InChIKey: GNNCRDKWDNGWLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.43, ALogP 2.78, HBA 5, HBD 0, PSA 49.15, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIKey: FEOZCMSQTUISDX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.54, ALogP 1.82, HBA 5, HBD 0, PSA 95.07, QED 0.64
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: QDUYXDKQZJPVPW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.08, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1
InChIKey: BJRKXWNSYJPBRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.41, ALogP 4.28, HBA 6, HBD 0, PSA 60.4, QED 0.27
Compound (SMILES): O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1
InChIKey: NYPGCPUFBDMIEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.5, ALogP 4.08, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): O=C(O)c1ccc2cccnc2n1
InChIKey: SNLMOXFUCILIPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N
InChIKey: MQSMNFPBYMXFMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.75, ALogP 1.51, HBA 7, HBD 2, PSA 124.13, QED 0.65
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O
InChIKey: NFRKAGPQLLIMCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.55, ALogP 1.96, HBA 8, HBD 2, PSA 152.4, QED 0.41
Compound (SMILES): N#Cc1c(O)nc2c(c1-c1ccc(F)cc1)COc1ccccc1-2
InChIKey: VKTTZYDUPPEKOB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.31, ALogP 4.02, HBA 4, HBD 1, PSA 66.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: YVMZCXZPBPJQET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.31, ALogP 4.57, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): Fc1ccccc1N=C(S)NCc1ccccc1
InChIKey: OXKDJKJWFSTETA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.34, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: FXJPCOOIORFZSQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.43, ALogP 2.82, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2[nH]c(O)nc2c1
InChIKey: SIUKICZKDVMRTC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.46, ALogP 3.77, HBA 5, HBD 4, PSA 124.18, QED 0.38
Compound (SMILES): COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: NADRPEIWAINTIT-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 293.3, ALogP 1.67, HBA 7, HBD 1, PSA 82.57, QED 0.92
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCCCC2)CC1)N1CCCCC1
InChIKey: DAHJDBUTNKDBAG-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 343.49, ALogP 1.44, HBA 3, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Oc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: DFNOLMHJSPCGNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.26, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl
InChIKey: KPDRYBKSBCXBPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.44, ALogP 5.32, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2)o1
InChIKey: ZOOAYZKCGLVUPH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.43, ALogP 4.36, HBA 3, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: OFCOQOUNYWWMDJ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 492.62, ALogP 4.31, HBA 7, HBD 2, PSA 106.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br
InChIKey: DSQXFDPDIGRXFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.2, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ULJCZWDQKOAOPP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 340.77, ALogP 4.52, HBA 4, HBD 0, PSA 58.95, QED 0.7
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccccc1Br
InChIKey: WCAUWKAGWKTJSX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.27, ALogP 3.31, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCc3ccccc32)ccc1C
InChIKey: ZOIXWQTVJAZPNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.56, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1
InChIKey: JXEBNSIBBHSARS-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 283.33, ALogP 3.16, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): NC(=O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O
InChIKey: STECAFZVRSPNDQ-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 313.74, ALogP 3.14, HBA 3, HBD 1, PSA 73.3, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1
InChIKey: RBGISUGSPLTBAA-GRSHGNNSSA-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 500.07, ALogP 5.54, HBA 6, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): CCCCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1.Cl
InChIKey: DHXYTGMMKSNVIG-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 333.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)N1CCOCC1
InChIKey: LAPARRLKIPFHNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.37, ALogP -0.01, HBA 8, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: MMHXOFXJNXBBIY-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 353.34, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)N(C)C
InChIKey: IOEWFFONHMBPLT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.54, ALogP 4.35, HBA 6, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1
InChIKey: DUOVSWSCNLLFBM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.44, ALogP 4.07, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CCC(=O)N1CCc1ccccc1
InChIKey: WYJKXPQUAMCLLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.47, ALogP 1.06, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZTYIJDOUCJVFIT-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 346.42, ALogP 3.17, HBA 7, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): CC(C)CNc1oc(-c2ccco2)nc1C#N
InChIKey: BKIYHPLGWRYPBO-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 231.25, ALogP 2.87, HBA 5, HBD 1, PSA 74.99, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1cc(Cl)ccc1Cl
InChIKey: DYCQUAOZXPKXNF-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 407.32, ALogP 4.97, HBA 3, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2
InChIKey: CRDBPHZCALAKKF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.51, ALogP 5.17, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCOCC3)C2=O)c1
InChIKey: JCXLGPXUXUJQLW-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 274.32, ALogP 0.96, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(SC)cc1OC
InChIKey: HTZRUGKNERLXJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 1.81, HBA 6, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): NNc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: HJXKJGDGWPGQCK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.33, ALogP 0.54, HBA 5, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: GNILPEGRZLABIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.86, ALogP 3.65, HBA 9, HBD 0, PSA 99.59, QED 0.35
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: PVSXKQKEFZABHD-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.32, ALogP 3.12, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: RBEMCVCXVGMREI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 3.33, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)C2c2ccc(Cl)cc2)no1
InChIKey: MSFQDBGUEJNJAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.8, ALogP 4.56, HBA 5, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1
InChIKey: XMRXWDVHHPOPJX-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 304.37, ALogP 3.54, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Clc1ccccc1CN(Cc1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: BVXQOOHENWQFFB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 349.82, ALogP 4.16, HBA 4, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LIAPRXRFGAXEKK-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: ZAVCFDSVXJEOPH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.52, ALogP 3.85, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CC(C)Cn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: UBFYPLVHRWEGLL-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 365.44, ALogP 2.74, HBA 6, HBD 1, PSA 96.47, QED 0.75
Compound (SMILES): CCN1CCCC(NC(=O)c2scc3c2CCCC3)C1
InChIKey: RHIXRBZSWUWWFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.45, ALogP 2.84, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1
InChIKey: LKLOFDVJENKKDX-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.34, ALogP 0.74, HBA 5, HBD 4, PSA 103.35, QED 0.48
Compound (SMILES): COc1ccc(C)cc1N(C(=O)COc1cccc(F)c1)c1nc2ccccc2s1
InChIKey: JKRBQWQOTRHYAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.48, ALogP 5.5, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WCTKCLAEBREPFG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.38, ALogP 2.22, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): CN1CCN(N=C(S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: RHJSEMSIQFSGJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.47, ALogP 3.34, HBA 4, HBD 2, PSA 40.1, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIKey: MZKYQNFJYODNAV-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 509.64, ALogP 5.29, HBA 8, HBD 1, PSA 90.52, QED 0.23
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
InChIKey: RBTURZSCIGSYAQ-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 401.56, ALogP 4.81, HBA 7, HBD 0, PSA 60.92, QED 0.27
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: FDLYLYRMFNHKGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: FJDOFMDFSCCNQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.38, ALogP 4.3, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC2(CC1)OCCO2
InChIKey: BKYIDXPHTGPAKD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.39, ALogP 1.28, HBA 6, HBD 0, PSA 73.66, QED 0.83
Compound (SMILES): Cc1ccc2nc3c(O)n(Cc4ccccn4)cnc-3c2c1
InChIKey: IUEAVFMJJDCZHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.33, ALogP 2.99, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc32)cc1
InChIKey: JJEJRDIVSZHGQW-DTQAZKPQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.59, ALogP 3.46, HBA 8, HBD 1, PSA 114.1, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3coc(=O)c(Br)c3)ccc21
InChIKey: DDIHSEVDUSGBGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.26, ALogP 4.78, HBA 4, HBD 1, PSA 64.24, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DPQAMIPNGRRZSD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.44, ALogP 5.07, HBA 2, HBD 2, PSA 33.29, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)NC1CCCCC1
InChIKey: OOAFBZIRZNUNQV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 232.33, ALogP 2.82, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DJBMLFSSEFEXJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.82, ALogP 1.03, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(Br)cc1
InChIKey: PRNMCKINOQORQP-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 403.03, ALogP 3.51, HBA 5, HBD 0, PSA 78.03, QED 0.44
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC
InChIKey: FFDMJRPXWNAPBP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.37, ALogP 2.54, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCC3CCCO3)sc21
InChIKey: PYJPAEPWXQGLJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.88, ALogP 3.86, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=C1NCCN1Cc1ccccc1F
InChIKey: HSFHHBMXLUGNAF-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 194.21, ALogP 1.35, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C)on2)cc1
InChIKey: PKLSEHPDSDVWKT-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 231.25, ALogP 2.94, HBA 3, HBD 2, PSA 67.16, QED 0.83