lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC(C)NC(=O)c1ccc2nccnc2c1
InChIKey: VDFGKYFTHALPDM-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 271.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cn1cccc1CC(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: IFTBXUTUODBMNX-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 322.82, ALogP 2.65, HBA 3, HBD 3, PSA 58.42, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2)c2cc(O)ccc2O1
InChIKey: CTYPLGFAIKYKIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 2.83, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: BNCYZPMMBKWPDV-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 317.41, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccnc3)n2)cc1
InChIKey: WJWDTOQCLKWEQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 360.34, ALogP 4.18, HBA 5, HBD 1, PSA 59.93, QED 0.74
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NC3CCCCC3)nc3nnc(C)c-3c2N)c1
InChIKey: UAPHTKXJTXNWGI-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 426.55, ALogP 3.21, HBA 8, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZUAMAKQCRPFAFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3ccccc3s2)n1
InChIKey: XHRJWSHYELOYAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.44, ALogP 4.04, HBA 6, HBD 1, PSA 58.9, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1-c1noc(-c2ccccc2)n1
InChIKey: QCQIQOCVUHFHCT-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 331.17, ALogP 4.17, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc2onc(CC(=O)Nc3cc(F)ccc3F)c2c1
InChIKey: KUNKCPZEHGUEER-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 302.28, ALogP 3.6, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: VVEACGVMMHJALJ-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 284.33, ALogP 3.7, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): FC(F)(F)c1ccccc1-n1c(S)nnc1-c1ccco1
InChIKey: YTPBLWHZNQBIEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.29, ALogP 3.83, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1
InChIKey: IVVTYJWBIJOMGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.52, ALogP 3.56, HBA 6, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XBFPZKQLIHNGKG-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 390.46, ALogP 4.49, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UFYWQMNONIJZSC-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 424.48, ALogP 3.95, HBA 8, HBD 0, PSA 100.15, QED 0.16
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCN(c2ccccc2F)CC1
InChIKey: NUDHANNYASWKGQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 500.6, ALogP 2.14, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ncccn3c2Br)n1
InChIKey: PCAJUEPABCGDBG-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 352.22, ALogP 2.59, HBA 7, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): COc1ccc2oc(C(=O)OCc3c(C)noc3C)c(C)c2c1
InChIKey: PZRKMBJSDTUITP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 3.71, HBA 6, HBD 0, PSA 74.7, QED 0.68
Compound (SMILES): CCO.Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2c1
InChIKey: PMPQJWWOOVNMAY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 463.58, ALogP 4.92, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): Cc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCCC(=O)Nc2cc(C)on2)cc1
InChIKey: OCOFVIFQBNOZRZ-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 476.58, ALogP 3.79, HBA 5, HBD 2, PSA 104.54, QED 0.41
Compound (SMILES): O=c1c2ccccc2oc2ccc(NCCCn3ccnc3)cc12
InChIKey: SLYXIRBHBDZGSM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.36, ALogP 3.64, HBA 5, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIKey: TWYIZGPYZAVPMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.41, ALogP 4.15, HBA 7, HBD 2, PSA 147.72, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIKey: WRSUQPGAAXHXCS-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 382.44, ALogP 4.1, HBA 7, HBD 0, PSA 74.45, QED 0.49
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIKey: DNTAOGUSSXZDSR-ROMGYVFFSA-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 473.99, ALogP 5.08, HBA 4, HBD 1, PSA 73.2, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1Br
InChIKey: BXYIIBLEKYIHBE-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 261.07, ALogP 0.61, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CCN(C(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccccc1
InChIKey: PNGHIJOLRHJWAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.24, ALogP 4.23, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)n1c(=O)oc2ccccc21
InChIKey: JOXVYIMPLRNFCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.29, ALogP 2.23, HBA 7, HBD 0, PSA 87.35, QED 0.58
Compound (SMILES): O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NCCO
InChIKey: LMMPDAMZJIOXTI-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 345.38, ALogP 1.52, HBA 8, HBD 2, PSA 92.93, QED 0.66
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: RVJUHENLPLOUPV-VMPITWQZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)c1
InChIKey: ZNRJNADQSDLDOH-CSCXBHOMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.54, ALogP 2.72, HBA 8, HBD 1, PSA 117.18, QED 0.56
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: UGTIEFUTIKZRTB-HKOYGPOVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.62, ALogP 5.16, HBA 4, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JRYNBPXPGWMQBB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.39, ALogP 0.78, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CC1CC(C)CN(c2ccc([N+](=O)[O-])nc2)C1
InChIKey: POMUPJOEFRLELI-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 235.29, ALogP 2.47, HBA 4, HBD 0, PSA 59.27, QED 0.58
Compound (SMILES): COCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIKey: LQAYHPHANQLGGJ-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 355.41, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1ccc(CN2CCN(CCCc3ccccc3)CC2)c(OC)c1
InChIKey: DAAQVEPXUIXYFJ-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 354.49, ALogP 3.45, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3)SC2)c1C
InChIKey: HKZRQNAKIFHTMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.45, ALogP 3.73, HBA 6, HBD 2, PSA 78.84, QED 0.82
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)N4CCOCC4)c(O)c3c2)c1
InChIKey: IXVONIOBOFMIBH-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 441.51, ALogP 2.55, HBA 6, HBD 1, PSA 100.04, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nn1CCC#N
InChIKey: YYLHTWSIIVPDTB-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 275.33, ALogP 2.7, HBA 6, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)O)cc(Cl)c1OC
InChIKey: IXUNVUXUGUEWBQ-KPKJPENVSA-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 386.79, ALogP 3.6, HBA 5, HBD 2, PSA 108.65, QED 0.58
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(OC)ccc34)C2=O)cc1
InChIKey: XNVWKHXZAKABSK-NHDPSOOVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.52, ALogP 3.85, HBA 7, HBD 1, PSA 98.08, QED 0.5
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: CBWXPRLZOGUFJU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.87, ALogP 2.7, HBA 5, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): N#Cc1ccccc1COC(=O)c1cccnc1N
InChIKey: WHFUUBIBAQPPGV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.26, ALogP 1.89, HBA 5, HBD 1, PSA 89, QED 0.84
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCc2ccccc2C1
InChIKey: NWWLHHHKVQTGRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 2.35, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: DTDBTYMRCIJNLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.85, ALogP 3.94, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C
InChIKey: JACKYUMEEKLYDF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.39, ALogP 3.17, HBA 5, HBD 0, PSA 70.82, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1
InChIKey: HRZTUOJNWOXTRD-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 392.46, ALogP 2.48, HBA 7, HBD 1, PSA 84.65, QED 0.73
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(F)cc4)CC3)cc12
InChIKey: HJVYJBFGDNZKNW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.64, ALogP 3.95, HBA 5, HBD 1, PSA 37.88, QED 0.57
Compound (SMILES): CC1(C(=O)NN=C(S)NCC2CCCO2)CC1(Cl)Cl
InChIKey: ZUIZJYQOZTUDAN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.25, ALogP 1.66, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CCC1
InChIKey: NFMULKUOEMHBOX-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 398.53, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: WMTIUTTWXYMMBX-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 489.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCc1ccco1
InChIKey: XOUFKGCCLXGSOM-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 330.24, ALogP 4.14, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CC(=O)NCCn1c(SCc2ccccc2F)nc2ccccc2c1=O
InChIKey: NVUDDGLAQXHHTE-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 371.44, ALogP 2.96, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccccc1O
InChIKey: IYXVQCOFRPSVQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.3, ALogP 3, HBA 4, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: LFBACBXIJFZDJX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.35, ALogP 3.1, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1
InChIKey: ROHSKRIMMZCYFM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.89, ALogP 3.89, HBA 6, HBD 1, PSA 98.25, QED 0.55
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIKey: UDMKAMNKBRZQJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.48, ALogP 4.32, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): CCCSc1nc(C)c2cc(C)cc(C)c2n1
InChIKey: HZNVZJAXJQAVCE-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 246.38, ALogP 4.06, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(C)cn3)n2)c1
InChIKey: AQVJSBGGSLWFGR-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 334.3, ALogP 3.67, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C2/C(=C(\O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)c1
InChIKey: XUDNLNCBWRSXDQ-BZZOAKBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.49, ALogP 5.72, HBA 6, HBD 1, PSA 68.87, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1
InChIKey: VSUUINVWYMYQJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 4.12, HBA 4, HBD 1, PSA 60.7, QED 0.74
Compound (SMILES): CCO.Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(O)CCCC1=N2
InChIKey: CURHEEGOOQAQFE-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 362.46, ALogP 4.85, HBA 6, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): CCCSc1n[nH]c(NC(C)=O)n1
InChIKey: QURASSNYVOMDDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 200.27, ALogP 1.27, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIKey: QODORGMQBDYQAY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.47, ALogP 2.97, HBA 7, HBD 2, PSA 83.2, QED 0.69
Compound (SMILES): CN(C)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: PHNKKLDMLMQQKH-PKNBQFBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.79, HBA 4, HBD 0, PSA 51.31, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: VWJAYGIZVFLNFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.21, ALogP 3.13, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCO
InChIKey: KFWNBYBFNOSCHQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 0.16, HBA 7, HBD 3, PSA 104.94, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)s2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: VPGYUBSMDLWNDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): CCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: BAHGZFZWQBVNHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 3.37, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: HUCFUQAPVRPRBK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: OYJORASQBXOOJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.54, ALogP 5.97, HBA 7, HBD 1, PSA 86.23, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(Cl)c1OC
InChIKey: YNOCREMKQGJTAJ-VOTSOKGWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.82, ALogP 3.21, HBA 6, HBD 1, PSA 87, QED 0.52
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2
InChIKey: FRMVANCOFLWPPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.88, ALogP 3.97, HBA 6, HBD 2, PSA 62.97, QED 0.71
Compound (SMILES): CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
Compound (SMILES): c1ccc(N2CCN(c3ccc4nncn4n3)CC2)nc1
InChIKey: NSRQVSWZAROVMO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 0.85, HBA 7, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): COc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: LPNLUZLKFOTQRF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 269.26, ALogP 2.94, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): CCCCCCCC[n+]1cccc(C(=O)N2c3c(O)nc(N)nc3NC(C)C2C)c1.[I-]
InChIKey: QTGYNQBDXIEPHR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 413.55, ALogP 3.26, HBA 6, HBD 3, PSA 108.25, QED 0.45
Compound (SMILES): O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIKey: OXVIPFYPSAGJTP-VWLOTQADSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 430.62, ALogP 5.12, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)C4CCCO4)cc3)nc2c1
InChIKey: LAIWVHLQXOQFKD-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 321.38, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: CELUMUVSSNCHHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 2.63, HBA 7, HBD 0, PSA 79.01, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1Cl
InChIKey: TUXIRDLLDIQJOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.87, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.4
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1
InChIKey: BKNCKUPTAVGZJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.49, HBA 2, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: PPMWRZVEJXTYHD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 397.74, ALogP 3.81, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIKey: OXPGJYNPCBJVCP-PFONDFGASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2809.23 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.92, QED 0.46
Compound (SMILES): CCOc1ccccc1Nc1nc2ccccc2[nH]1
InChIKey: MHDRXRCSSCURNQ-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 253.31, ALogP 3.71, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1
InChIKey: FVICVPVMBJOCFF-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: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1
InChIKey: NMXBZXWCFUWXIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.4, ALogP 4.7, HBA 5, HBD 0, PSA 59.27, QED 0.37
Compound (SMILES): O=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl
InChIKey: JPKAQKQEQUIEHR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.69, ALogP 3.06, HBA 5, HBD 0, PSA 69.4, QED 0.41