lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIKey: DNQMNNFRCZIJBE-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 349.41, ALogP 2.2, HBA 5, HBD 0, PSA 72.91, QED 0.72
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)Cc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: DKCMDOJRPRQBEI-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 543.67, ALogP 2.73, HBA 8, HBD 2, PSA 147.8, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1
InChIKey: XORSJDAGESXRSD-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 409.46, ALogP 2.95, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc(N(C)C)cc1
InChIKey: HGJYPWYNCFAWKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.42, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1nc(-c2ccccc2)nc2nc(C(C)C)cc(O)c12
InChIKey: IAFCKUOZVRQDJL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 3.83, HBA 4, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21
InChIKey: URUFNZAKCQBPLU-DHDCSXOGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.74, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)NN=C(CCl)CCl)c1
InChIKey: CMOBWYXXERBDRC-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 331.24, ALogP 3.45, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CNC(=S)N1CCN(c2cccc(OC)c2)CC1
InChIKey: YSYUXXWPLLXZFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.38, ALogP 1.32, HBA 3, HBD 1, PSA 27.74, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1
InChIKey: UCNFZZSNHJHBAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.57, ALogP 2.55, HBA 8, HBD 1, PSA 106.1, QED 0.58
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: TZPYWJMJNPVNSD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.31, ALogP 2.62, HBA 6, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): O=C1CCCC(=O)N1c1ccc(NCCOCCO)c([N+](=O)[O-])c1
InChIKey: KGQLRXRKTQEQNL-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 337.33, ALogP 1.06, HBA 7, HBD 2, PSA 122.01, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC)sc(C(=O)N2CCCCC2)c1C
InChIKey: YGYYSFGCTFMKOC-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 352.46, ALogP 3.21, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cn1c(=O)c2nc(N=Nc3ccc(N)cc3N)[nH]c2n(C)c1=O
InChIKey: PFWQLSQPWDMOHC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.31, ALogP 0.54, HBA 9, HBD 3, PSA 149.44, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccccc1
InChIKey: OXQRSNLENDFJRJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.34, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O
InChIKey: WTZZPBVEBSEWHX-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 346.33, ALogP 2.59, HBA 5, HBD 0, PSA 81.42, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JTIWXDLCUZTDFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.3, ALogP 1.05, HBA 3, HBD 1, PSA 63.4, QED 0.77
Compound (SMILES): CCn1ncc(/C=C2\CCC/C(=C\c3cnn(CC)c3C)C2=O)c1C
InChIKey: MTFAEOVMSIWPAS-OTYYAQKOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.46, ALogP 3.96, HBA 5, HBD 0, PSA 52.71, QED 0.79
Compound (SMILES): COC(=O)C1CCCCN1C(=O)c1ccc2oc(C(C)C)nc2c1
InChIKey: YDMCMKMCQDOCQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.38, ALogP 3.12, HBA 5, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N(c1ccccc1)c1ccc2ccccc2c1
InChIKey: DKNHGLHDCHHTIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.53, ALogP 4.72, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O
InChIKey: MFXFJBGEFGVGHV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.3, ALogP 0.64, HBA 5, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1ccncc1
InChIKey: MTGREIZHUOLDIX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.27, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: YMENLLPQHQEKRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.77, ALogP 3.27, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): Cn1c(CN2CCCCC2)c(C#N)c2ccccc21
InChIKey: KOMQSCQBRRLIBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.35, ALogP 3.04, HBA 3, HBD 0, PSA 31.96, QED 0.82
Compound (SMILES): CCCOC1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1
InChIKey: KNEWPZAJGUZYMT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 380.49, ALogP 0.7, HBA 8, HBD 0, PSA 85.61, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: GDTDCOKFSIHHNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.32, ALogP 0.76, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1
InChIKey: FBPTYILPSHQLKM-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 387.53, ALogP 2.89, HBA 6, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CCCNc1nc2ccccc2n2c(C)nnc12
InChIKey: DQBDQPCTMUZWAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.3, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: IAYIPDPMVNXZJJ-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 312.39, ALogP 4.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIKey: FRYIUUVADKNHRG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.43, ALogP 1.89, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Cl)c1
InChIKey: JYUYUGRPCTZXOB-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 535.02, ALogP 2.98, HBA 7, HBD 1, PSA 113.45, QED 0.39
Compound (SMILES): CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2cc(C)ccc21
InChIKey: MMFYJMJERKDOJZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.45, ALogP 2.8, HBA 7, HBD 0, PSA 79.53, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1OC
InChIKey: WLKUKVVCHULREC-AQTBWJFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.48, ALogP 4.57, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): O=C(NCc1cccs1)Nc1cccs1
InChIKey: PLUQJMSGKXZBHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.34, ALogP 3.13, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C\c1ccco1
InChIKey: XHXFSCFVKOCKSR-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): COCCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C
InChIKey: OMNHXLYGUIVADX-JBZHPUCOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.44, ALogP 2.19, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: NDCJGBXJSNMZAM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.49, ALogP 2.66, HBA 6, HBD 2, PSA 100.46, QED 0.43
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCCC2)n1
InChIKey: CVQRAXOJJBGPEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 3.95, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)ccc1O
InChIKey: VRONASVIJLMDQP-OQLLNIDSSA-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 342.38, ALogP 3.19, HBA 6, HBD 3, PSA 91.15, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: YICQPDUQYZTTLC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.37, ALogP 2.25, HBA 4, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): O=C1CCC/C1=C\c1ccccc1
InChIKey: ZFJFROHCPHULKY-PKNBQFBNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 172.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(Cl)cc2)N1CCN1CCOCC1
InChIKey: UJJSOUYYHHBMHW-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 371.87, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1Br)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIKey: YRALMORXYIINPU-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 453.14, ALogP 4.9, HBA 4, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): CC(C)CC(=O)NCCCN1CCN(CCCNC(=O)CC(C)C)CC1
InChIKey: SNWDXCXBJYBUDY-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 368.57, ALogP 1.71, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FENKNZGZAAZQMF-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 485.61, ALogP 3.33, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCOc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: VZRFWHSQVYMLMR-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 345.24, ALogP 3.27, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): COc1ccc(C(C)=O)cc1Cn1c(=O)cc(C)[nH]c1=O
InChIKey: MTFKIEVWWOQNIO-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 288.3, ALogP 1.1, HBA 5, HBD 1, PSA 81.16, QED 0.85
Compound (SMILES): Nc1nnn(Cc2ccccc2)n1
InChIKey: SYWWVUJXAAINHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 175.2, ALogP 0.3, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1NC(=O)c1ccccc1
InChIKey: RKNWDNVKVPSWCW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.42, ALogP 3.89, HBA 5, HBD 2, PSA 71.95, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: HNSKSRGRCHFHDQ-JXAWBTAJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.34, ALogP 4.32, HBA 3, HBD 1, PSA 58.53, QED 0.79
Compound (SMILES): COCCOC(=O)c1ccccc1C(=O)OCCOC
InChIKey: HSUIVCLOAAJSRE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.29, ALogP 1.29, HBA 6, HBD 0, PSA 71.06, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIKey: XWUNPYPSZNWCEB-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 402.9, ALogP 4.83, HBA 4, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: YXOLMHKHPWNZJN-GQCTYLIASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.88, ALogP 3.3, HBA 5, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): CN1N=C(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)CCC1=O
InChIKey: ODOCLNRIUSWLRX-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 387.39, ALogP 2.25, HBA 5, HBD 1, PSA 79.59, QED 0.88
Compound (SMILES): O=C(C1CC1)N(CCN(Cc1ccccc1)C(=O)C1CC1)Cc1ccccc1
InChIKey: SOWUKHVMQYKALC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.5, ALogP 3.86, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): COc1cc(CCC(C)NCc2ccccc2)ccc1O
InChIKey: GEKRZHUGDNWIIB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.39, ALogP 3.51, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(C)o1)CC2
InChIKey: HHMGQZVIKKLIKD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.37, ALogP 3.36, HBA 4, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: UHLRXDCERABBIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.96, ALogP 3.9, HBA 8, HBD 2, PSA 127.08, QED 0.4
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C(C)C)cc1
InChIKey: HJKGSAHLPXABDF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 2.33, HBA 7, HBD 2, PSA 101.8, QED 0.74
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1
InChIKey: SOCMRPXZNZKAHH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.45, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: QAXBJEHARAXYIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.79, ALogP 4.71, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIKey: DTYWCWPWNHBZMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.5, ALogP 2.37, HBA 7, HBD 0, PSA 78.59, QED 0.6
Compound (SMILES): Cn1c(=O)c2nc(Cl)n(Cc3ccc(Cl)cc3Cl)c2n(C)c1=O
InChIKey: FTKPXCYPAIODGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.63, ALogP 2.44, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): S=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12
InChIKey: UDEODCYGUXPGKW-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 295.41, ALogP 3.41, HBA 2, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2onc3c2CCCC3)n1
InChIKey: KDZWDYWSTFVLMY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.29, ALogP 2.51, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC)CC1
InChIKey: VXWITBLZZLTUIT-NTCAYCPXSA-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 380.45, ALogP 0.8, HBA 7, HBD 1, PSA 93.74, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2nc1O)OCO3)C1CCCCC1
InChIKey: NRNPOECUXDWWBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.56, ALogP 3.98, HBA 8, HBD 1, PSA 115.26, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1
InChIKey: RVJHDJSIKAYAOA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.53, ALogP 3.93, HBA 5, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)Nc1ccc(F)cc1)c(C(=O)O)n2C
InChIKey: BQTFLHFBGWIXKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.35, ALogP 3.51, HBA 3, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): CCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: DMPJNIVVRVDMNQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.5, ALogP 2.44, HBA 5, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1
InChIKey: BCRGADIVYUGOKJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.77, ALogP 3.66, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccccc3F)n2)o1
InChIKey: PBPXOQCPUAWWNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.34, ALogP 1.57, HBA 8, HBD 1, PSA 112.14, QED 0.63
Compound (SMILES): Cc1cccc(C)c1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: OFBDUOYTXNLPTM-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 422.55, ALogP 4.24, HBA 4, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1
InChIKey: DRUFFVMRPBNBPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.3, ALogP 3.01, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)CC/C(=C\c1cc2c(cc1Br)OCO2)c1nc2ccccc2s1
InChIKey: PJQBNXYFRCQXOF-YRNVUSSQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.3, ALogP 5.19, HBA 5, HBD 1, PSA 68.65, QED 0.6
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(Cl)cc2)n1
InChIKey: MKDXLMFSNDULMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.73, ALogP 3.53, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)O)C1=O
InChIKey: UEBZIQDINQDHFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 186.17, ALogP -0.6, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1C(c2ccccc2)C1(Cl)Cl
InChIKey: LCCCEXQBOUOSBL-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 341.63, ALogP 4.26, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: NTTVDEBFRASRJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.42, ALogP 3.33, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: IFQUBKCZOTWFEQ-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 520.38, ALogP 2.45, HBA 7, HBD 3, PSA 139.83, QED 0.32
Compound (SMILES): C/[N+]([O-])=C\c1ccc([N+](=O)[O-])o1
InChIKey: XIELUBTUPNHUBE-QPJJXVBHSA-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 170.12, ALogP 0.75, HBA 4, HBD 0, PSA 82.35, QED 0.22
Compound (SMILES): COc1cccc(-n2cc(CN(C)Cc3nc(Cc4ccccc4)no3)cn2)c1
InChIKey: BUNJYZSMEFLEEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 3.49, HBA 7, HBD 0, PSA 69.21, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc(OC)c1OC
InChIKey: HETSVILTKRGSQH-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 418.45, ALogP 4.45, HBA 6, HBD 1, PSA 82.82, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: ZZDKMNYUQADVIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.11, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccc(N2CCC(N3CCN(C4CCCCC4)C(CCO)C3)CC2)cc1
InChIKey: QLBFNXZVMSCELP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.6, ALogP 3.67, HBA 4, HBD 1, PSA 29.95, QED 0.84
Compound (SMILES): CCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1
InChIKey: WOIMXMDDOXEIMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 3.13, HBA 8, HBD 2, PSA 115.1, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=N)Nc2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: BAEDIIOYMWFLSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.53, ALogP 3.31, HBA 10, HBD 4, PSA 146.75, QED 0.17
Compound (SMILES): CC(C)COC(=O)NCCOC(=O)Nc1cccc(Cl)c1
InChIKey: KKCXNJRGKOAZPQ-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 314.77, ALogP 3.27, HBA 4, HBD 2, PSA 76.66, QED 0.79