lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCO)Cc1csc2cccc(Br)c12.Cl
InChIKey: AIWHMFSJNLMYRN-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.25, ALogP 3.48, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(CN(C)CCC3CCCCO3)n2)cc1
InChIKey: UMEXASRKXFGCSB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 331.42, ALogP 3.14, HBA 6, HBD 0, PSA 60.62, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)cc1
InChIKey: BZVBUYZZDHRXRR-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.35, ALogP 3.05, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): Cc1cc(C)n(CCN(C)Cc2cn(C)nc2-c2ccccc2F)n1
InChIKey: WYUQZSUEEIRYBJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.43, ALogP 3.17, HBA 5, HBD 0, PSA 38.88, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1
InChIKey: YOVVKOAOTCJJOO-JAIQZWGSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.41, ALogP 3.15, HBA 7, HBD 0, PSA 83.53, QED 0.71
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: DHBBAVJLHGWTLL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.8, ALogP 2.95, HBA 5, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: PRJILNKFIGRJID-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.83, ALogP 4.17, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccccc2N)cc1
InChIKey: UQMKHCANDGMNLE-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 302.4, ALogP 3.4, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2cc(C)ccc2C)C(c2cccs2)NC(S)=N1
InChIKey: BBYZEBKBGVGDNX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.5, ALogP 4.21, HBA 4, HBD 3, PSA 53.49, QED 0.72
Compound (SMILES): CCC(C)n1c(S)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: PIRFPQNMHVFINS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.53, ALogP 3.24, HBA 6, HBD 1, PSA 68.09, QED 0.76
Compound (SMILES): COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1
InChIKey: ALGUJWFIOSCODH-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 431.54, ALogP 4.39, HBA 3, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1
InChIKey: ZRIKFWHKQUHDRF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): Cn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(-c2ccccc2)n1
InChIKey: OCRQTOAPOJRQHU-CHZKFRDHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.98, ALogP 4.68, HBA 4, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CN(C)C(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: JXIFZCAMPKFFMR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.43, ALogP 2.61, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCCc2ccc3c(c2)OCCO3)ccc1OCC(=O)N1CCOCC1
InChIKey: JHCXVPLCWXPPQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.5, ALogP 1.68, HBA 7, HBD 1, PSA 95.56, QED 0.65
Compound (SMILES): CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIKey: YOSCRJPSFMTEEB-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 279.8, ALogP 3.77, HBA 4, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2
InChIKey: CBBVDLBNLYYYTR-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 354.41, ALogP 1.44, HBA 6, HBD 2, PSA 93.73, QED 0.85
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)no1
InChIKey: JDNSQAUIQPITFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.73, ALogP 3.67, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: RVVAQVTZCNJVHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 576.69, ALogP 3.84, HBA 9, HBD 0, PSA 102.45, QED 0.3
Compound (SMILES): CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1
InChIKey: DTPYHMNZPRRKEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.56, ALogP 6.04, HBA 4, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): O=[N+]([O-])c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XLJMQSLOEBFAKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.7, ALogP 4.17, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CC(C)C1=C2CCCCC2NC(=O)N1
InChIKey: KOLDAQYFFQGZJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.28, ALogP 2.15, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: ASBOWGVPQLUDAO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35876 nM (pChEMBL 4.445000171661377)
Descriptors: MW 390.55, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: ISSICTFADFPKDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.37, ALogP 3.12, HBA 6, HBD 1, PSA 93.92, QED 0.42
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIKey: RPEZFUYNUPBHCP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.45, ALogP 1.08, HBA 10, HBD 1, PSA 113.04, QED 0.52
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1
InChIKey: ARVFFEQTQUNVJE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.42, ALogP 2.95, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIKey: BISZSPJAAHWJCU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.49, ALogP 3.75, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1CC(C)C
InChIKey: JRUYWFGMIRSSEK-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 425.51, ALogP 3.58, HBA 7, HBD 1, PSA 93.26, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2F)on1
InChIKey: NBKPHJOOINJBNF-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 370.36, ALogP 3.95, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1.Cl
InChIKey: LBLQOEGBWRMWEA-CALJPSDSSA-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 372.49, ALogP 3.9, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccco2)cc1N(C)S(=O)(=O)c1ccccc1
InChIKey: XQGWOWBTMHEZFR-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 436.51, ALogP 2.59, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QWSQDLDPYSCHEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.5, ALogP 2.21, HBA 6, HBD 1, PSA 101.37, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: INKRSLKJVZILKS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.27, ALogP 2.88, HBA 5, HBD 0, PSA 89.52, QED 0.62
Compound (SMILES): CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC1C
InChIKey: YLWSZIAMRUHPNH-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 358.44, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccnc1
InChIKey: GPHCVHSMHHULJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 3.3, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(NC1CC1)C1=C[C@@H](c2c[nH]c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: RGPAKECLYCCPHA-KOSHJBKYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.49, ALogP 3.87, HBA 4, HBD 3, PSA 83.58, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O
InChIKey: FFZQJBQRNBTWNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.77, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: IXHLZJOJNCBTRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.37, ALogP 3.91, HBA 2, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): CC1(C)CC2=Nc3nc(S)nc(O)c3C(c3ccccc3)C2=C(O)C1
InChIKey: JKEIZUIFYTZPDD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 4.32, HBA 6, HBD 3, PSA 78.6, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)c1nc(C)sc1n2CC(=O)OC
InChIKey: PBXSQNBBISOAKR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.37, ALogP 3.29, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): C#CCOc1cc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)ccc1OC
InChIKey: RMXLOZBISNPHAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.38, ALogP 3.45, HBA 7, HBD 1, PSA 78.74, QED 0.8
Compound (SMILES): COc1ccc(C2=NOC(COc3ccccc3NC(C)=O)C2)cc1OC
InChIKey: GOOULOHOWMZSBV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 3.23, HBA 6, HBD 1, PSA 78.38, QED 0.81
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)o1
InChIKey: GRYDIXOONDUJDZ-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 395.38, ALogP 4.18, HBA 4, HBD 0, PSA 59.75, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c(C)c1
InChIKey: DJIQTUXWFHPGOA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 487.54, ALogP 4.35, HBA 7, HBD 0, PSA 106.53, QED 0.29
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1
InChIKey: GQWBXOYZCDSIJC-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 488.87, ALogP 5.46, HBA 3, HBD 3, PSA 62.72, QED 0.21
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: WANGGFFCJVYDSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)c1
InChIKey: YPLSBDMOKAWKNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 2.94, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): O=C(Nc1cc(O)nc2ncnn12)c1ccccc1Cl
InChIKey: PIEWYMLJTAPGMR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 289.68, ALogP 1.74, HBA 6, HBD 2, PSA 92.41, QED 0.75
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: BWKYEVVKWGYISP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 520.58, ALogP 3.32, HBA 8, HBD 1, PSA 97.77, QED 0.38
Compound (SMILES): O=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIKey: IWGIWABBHGYFOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.3, ALogP 1.36, HBA 7, HBD 1, PSA 93.27, QED 0.72
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIKey: ISBRUDLVVHHDNA-FYYLOGMGSA-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 508.35, ALogP 4.94, HBA 5, HBD 0, PSA 62.21, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1c(-c2cccc(O)c2)nc2ccc(Br)cn12
InChIKey: ZDJYTXDBGCCISO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.27, ALogP 5.52, HBA 4, HBD 2, PSA 49.56, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCc1ccccc1
InChIKey: LTMHFUNKWUPIMP-CSKARUKUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.15, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1
InChIKey: KGTVGOAEWDYWLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 3.12, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: PQHSANRDKWXWOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.52, ALogP 3.46, HBA 6, HBD 0, PSA 72.22, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1
InChIKey: YMTVLXZJSPEFCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.91, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: XVGVYHSNJBVBAT-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 339.18, ALogP 3.4, HBA 4, HBD 1, PSA 63.83, QED 0.93
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nc(C(C)C)nc4sc(C)c(C)c34)o2)cc1
InChIKey: XLXKLYISZYIAHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.57, ALogP 6.08, HBA 7, HBD 0, PSA 64.7, QED 0.29
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(Br)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: KKGVZGCMIYDUHE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 4382 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.39, ALogP 6.56, HBA 5, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N(C)C)ccc23)cc1
InChIKey: DYKHNQOIZGIDCM-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 353.37, ALogP 2.94, HBA 5, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: RNMTZOPYJUPALP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.45
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: PSCSBGILTZSGOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 5 (S1P5). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.66, ALogP 6.47, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)C(=O)CCC1CCCC1
InChIKey: JSWHTPRVIRIMSU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.29, ALogP 3.82, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=S(=O)(NNc1nccc(C(F)(F)F)n1)c1cccc(Cl)c1Cl
InChIKey: YHJVDKQEGUEPTC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.17, ALogP 3.11, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: PWSUGKSJPAEWFQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.37, ALogP 1.02, HBA 7, HBD 0, PSA 123.89, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: OWJRUDZQZVGTHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 5 (S1P5). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.35, ALogP 7.75, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1
InChIKey: QVKDGVISWYGGHR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.47, ALogP 3.48, HBA 6, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: PZZBYZXHZLTRQW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.43, ALogP 4.57, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1
InChIKey: RIQKRLGOWWBURV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.67, ALogP 5.59, HBA 6, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)ON=C(N)COc1cccc(Cl)c1
InChIKey: RPJCDBVXGABDEO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.74, ALogP 2.58, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC4)cc1
InChIKey: MZVYKULKXCVMMI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 57340 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.46, ALogP 2.88, HBA 8, HBD 1, PSA 61.42, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: BEZZTRZTMBLPDW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.42, ALogP 3.87, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): S=P(c1ccccc1)(c1ccccc1)c1cn(Cc2ccccc2)c2cccc[n+]12
InChIKey: YZFQKYMQJJRWSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 9959.7 nM (pChEMBL 5)
Descriptors: MW 425.52, ALogP 4.03, HBA 2, HBD 0, PSA 9.03, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1
InChIKey: RKZIMYYFNIGUHQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.38, ALogP 4.32, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): c1ccc(Nc2nc(CSc3nc[nH]n3)cs2)cc1
InChIKey: WLZCMHNSPJKOQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.39, ALogP 3.3, HBA 6, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: XVUOHNRRYUWDSY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.8, ALogP 3.37, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CSCc2ccccc2F)o1
InChIKey: QOPVPCMUMXEWDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.43, ALogP 4.52, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1
InChIKey: FPRFQRFDTKMBTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 2.91, HBA 4, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): O=C(NCc1ccccn1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: PWJDOOWACFUREA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.28, ALogP 3.08, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIKey: QXURFQSYEYFVLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.32, ALogP 3.81, HBA 6, HBD 2, PSA 108.85, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1
InChIKey: RVTGJSCPSQCYCR-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 422.55, ALogP 2.58, HBA 5, HBD 0, PSA 83.99, QED 0.68
Compound (SMILES): COc1ccc(NC(S)=NCC(c2ccco2)N2CCCC2)cc1
InChIKey: WNBMZXFIUBSYBJ-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 345.47, ALogP 3.82, HBA 4, HBD 2, PSA 50, QED 0.47
Compound (SMILES): c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1
InChIKey: SESRXEZHRUUNNG-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 289.3, ALogP 3, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): COC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: BXEPRGARZQWUMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 3.07, HBA 7, HBD 0, PSA 74.45, QED 0.51
Compound (SMILES): COc1ccc(C2c3ccccc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: UNJLIMGFIHJHSR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 6135.1 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.52, ALogP 3, HBA 8, HBD 1, PSA 81.83, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: XSURXGLQAYMOQU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.41, ALogP 3.71, HBA 6, HBD 2, PSA 105.69, QED 0.49
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCC(C)C)c1
InChIKey: AUQZXWJMGLXHJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.38, ALogP 2.03, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZZYOHGYYPGUXBV-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 398.42, ALogP 2.83, HBA 7, HBD 1, PSA 88.02, QED 0.69
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(OC)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: UGPMTEHNCAFYDK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.52, ALogP 5.81, HBA 6, HBD 1, PSA 69.36, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1
InChIKey: RTQRFYDCTAKSJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.38, ALogP 4.84, HBA 5, HBD 1, PSA 47.04, QED 0.7