lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(C)c2cc(C)oc2n1
InChIKey: LDFVVXAGANVICU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.26, ALogP 2.56, HBA 4, HBD 0, PSA 38.92, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2cc3c(cc12)OCCO3
InChIKey: KFQATEOFTMUMAN-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 313.33, ALogP 3.43, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccco1
InChIKey: LMVQSTHLGSRWEZ-DTQAZKPQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 49.05, QED 0.79
Compound (SMILES): O=C(O)Cn1cc2c(n1)CCCCC2
InChIKey: JAQGEGJZBQCNKL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 194.23, ALogP 1.24, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BSLVBQVSEMKXFI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 438.53, ALogP 2.18, HBA 7, HBD 1, PSA 102.01, QED 0.69
Compound (SMILES): CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NOCIVDYRWMWTQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.99, ALogP 4.92, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CC(=O)NCCn1c(C)cc2ccccc21
InChIKey: MQGJKBJWXCGVLJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.28, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: SIQDVZVREGRHQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.45, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIKey: XFHHLMDMACUHAZ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 317.45, ALogP 2.74, HBA 3, HBD 1, PSA 38.27, QED 0.83
Compound (SMILES): CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1
InChIKey: JRLMMSKQNCXUAA-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 495.62, ALogP 2.24, HBA 6, HBD 1, PSA 113.09, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(OC)c1
InChIKey: WACPTWSVWOLEFK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 461.93, ALogP 3.68, HBA 7, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: KDPPNQHXZAHBAB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.35, ALogP 4.75, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: CQDFIJDPEVAZDP-RAXLEYEMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.36, ALogP 2.95, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: AVRWJSHUUIQGJM-LFIBNONCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.45, ALogP 4.82, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: YWWJFCDEPLSNQJ-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 323.83, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Nc1cc(=O)[nH]n1C1CCN(c2ccccc2)CC1
InChIKey: XLQNVRSWDKZPER-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.32, ALogP 1.6, HBA 4, HBD 2, PSA 67.05, QED 0.86
Compound (SMILES): Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1
InChIKey: YUBRFLQVVGZLGE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.47, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): Cc1cc2c([nH]c3ccccc32)c(C)n1.Cl
InChIKey: CEQBYMSNMGSBBS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 196.25, ALogP 3.33, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1
InChIKey: ACNNCOGMOHSNFV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.55, ALogP 2.94, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1CC
InChIKey: ORTNJDJWRLSLQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.47, ALogP 2.88, HBA 8, HBD 1, PSA 94.82, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(F)c2)cc1
InChIKey: YDCVLNKBRGVWRS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 562.64, ALogP 6.13, HBA 6, HBD 2, PSA 97.55, QED 0.27
Compound (SMILES): C=CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: KBECLAABBFQIAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.45, ALogP 4.84, HBA 5, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: HYAVOECSBHXBNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.42, ALogP 3.7, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O
InChIKey: GSDIPVFJRICBLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.44, ALogP 2.02, HBA 8, HBD 0, PSA 85.61, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1
InChIKey: FHOQXIXVIMXNML-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 326.35, ALogP 4.4, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YXPSKDWPGKXZED-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP 3.82, HBA 6, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2\N(CC)c3ccccc3C2(C)C)SC1=S
InChIKey: XHJPGKJKEHAANQ-MAEUFBSDSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.56, ALogP 4.84, HBA 4, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): O=C1CSC(c2cccnc2)N1CCc1ccccn1
InChIKey: CGLSDQGDMOOIGN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.37, ALogP 2.29, HBA 4, HBD 0, PSA 46.09, QED 0.86
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-DEDYPNTBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1
InChIKey: DIEHFKDYXISRFK-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 541.37, ALogP 3.08, HBA 8, HBD 2, PSA 135.38, QED 0.38
Compound (SMILES): CC(O)CNCCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: UUVMAICMXLRACZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.41, ALogP 3, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1
InChIKey: ZRLUXUMSTODBNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.59, ALogP 3.94, HBA 8, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: MMHGYEPZAXAWCK-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 407.48, ALogP 5.61, HBA 6, HBD 1, PSA 85.13, QED 0.34
Compound (SMILES): Cc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZHCVDOMFBJLVSX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 81320 nM (pChEMBL 4.090000152587891)
Descriptors: MW 264.28, ALogP 3.34, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12
InChIKey: JVJKRLJOOGMLOW-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 364.47, ALogP 1.85, HBA 5, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccccn1)C2=O
InChIKey: YCNZTLIIMYAKCG-RAXLEYEMSA-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 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1
InChIKey: NNBHCZXOHFSMTR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462, ALogP 4.53, HBA 7, HBD 0, PSA 73.87, QED 0.56
Compound (SMILES): Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: YTSHLWWOTXTPTK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.42, ALogP 0.38, HBA 7, HBD 2, PSA 99.12, QED 0.77
Compound (SMILES): CCn1nnc(NC(=O)c2cccnc2Cl)n1
InChIKey: ZRUAKNXGWBDFFI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.66, ALogP 0.99, HBA 6, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIKey: YQELZJTYXBBGIH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.78, ALogP 4.2, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): O=C(COC(=O)c1cccc2ccccc12)Nc1cccnc1Cl
InChIKey: GOOSGOPAQCVROW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.77, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GNDCLCRFZNUKIL-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 314.37, ALogP 0.52, HBA 5, HBD 0, PSA 87, QED 0.6
Compound (SMILES): CC(NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccccc1
InChIKey: LELLYPYQJLNWHJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.55, ALogP 2.7, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)nc1
InChIKey: KEBDLOBKSAEQBB-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 430.49, ALogP 1.87, HBA 7, HBD 1, PSA 114.51, QED 0.68
Compound (SMILES): CCOC(=O)c1snc2c(O)ncnc12
InChIKey: WZNXAPOURYLMKA-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 225.23, ALogP 0.97, HBA 7, HBD 1, PSA 85.2, QED 0.77
Compound (SMILES): O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIKey: DAJKMLLUNJAJKW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 330.29, ALogP 2.43, HBA 5, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccsc3)cc2s1
InChIKey: BZPZOSJVDQKSOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.4, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1
InChIKey: ZIDKAOZWFJKVMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 3.87, HBA 4, HBD 2, PSA 64.92, QED 0.8
Compound (SMILES): CCc1cccc(C)c1N=C(S)N(CCCN1CCOCC1)Cc1cccnc1
InChIKey: FYONLNKVFXHMLR-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 412.6, ALogP 4.09, HBA 4, HBD 1, PSA 40.96, QED 0.4
Compound (SMILES): CCOc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: KGIHOMVRQUMXPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.4, ALogP 2.96, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-]
InChIKey: QUAJVBKUTJTDBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.47, ALogP 3.95, HBA 7, HBD 1, PSA 107.88, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1
InChIKey: OLAURHZCPPZTLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.5, ALogP 1.31, HBA 4, HBD 0, PSA 60.93, QED 0.81
Compound (SMILES): CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GNOZYRIMUCAWJO-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 473.53, ALogP 3.24, HBA 9, HBD 0, PSA 100.81, QED 0.5
Compound (SMILES): CCn1c(=S)sc2nc(C)sc21
InChIKey: JTJYXPNEKPQHRV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.36, ALogP 3.22, HBA 5, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc2ccccc2s1
InChIKey: VBEIBBOLUSEKTP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.27, ALogP 2.86, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: MFHFAEQCROVPAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 3.38, HBA 5, HBD 1, PSA 53.66, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIKey: KCCIIGCUVIQQJL-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 497.34, ALogP 5.05, HBA 7, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VTPIBJKJYBAMJY-KRXBUXKQSA-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 325.36, ALogP 4.85, HBA 4, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)nc1C#N
InChIKey: JBXVXHBWBMJGIP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.46, ALogP 1.72, HBA 10, HBD 0, PSA 128.74, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQJVWWHRTDUBRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.41, ALogP 5.95, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccco1
InChIKey: UTGCBXNFYRRIMV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.87, ALogP 3.86, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cc1cc2ncn(-c3ncccc3[N+](=O)[O-])c2cc1C
InChIKey: SYAZIZZKDVDICF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.28, ALogP 2.95, HBA 5, HBD 0, PSA 73.85, QED 0.53
Compound (SMILES): Cc1c(C#N)c(=O)oc2ccc3ccccc3c12
InChIKey: RGRGPGCLFUBENQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.24, ALogP 3.13, HBA 3, HBD 0, PSA 54, QED 0.44
Compound (SMILES): c1ccc(C2Nc3ccccc3Oc3ccccc32)cc1
InChIKey: TZWWBMJXJLCSNR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.34, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(O)nc2c1
InChIKey: HYQVRKGPKNLMCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 3.6, HBA 5, HBD 1, PSA 72.04, QED 0.74
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1
InChIKey: XNHKQAZMGOGMKS-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 342.36, ALogP 0.8, HBA 7, HBD 1, PSA 87.26, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIKey: XGVQHNUPYYISQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.38, ALogP 3.68, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: ZENCPPXDDPRLDV-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 344.41, ALogP 5.09, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=C/c2cc(C(F)(F)F)nc(O)n2)c1
InChIKey: MJQNHKBQLBCQNA-OWOJBTEDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.66, ALogP 3.93, HBA 5, HBD 1, PSA 89.15, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: FGZAYHRZHRTSNV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.27, ALogP 3.27, HBA 4, HBD 1, PSA 42.85, QED 0.94
Compound (SMILES): COCCCNC(=O)c1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: QKUJTMGWPRLJNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.86, ALogP 3.47, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): Cc1nc(-c2cccs2)sc1C(=O)O
InChIKey: DSMGYNWKEJBPKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.29, ALogP 2.88, HBA 4, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2
InChIKey: DDAPRYGZQUYYOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.45, ALogP 2.69, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c2C)cc1
InChIKey: HVLVNGHHSWSGQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.5, ALogP 3.68, HBA 5, HBD 1, PSA 80.64, QED 0.48
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1
InChIKey: NPNIQWMLBIVYRF-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 337.47, ALogP 3.68, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
InChIKey: BJRMIBIDQJDYPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.95, ALogP 3.77, HBA 6, HBD 1, PSA 99.03, QED 0.53
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: JQDKAJXLSPUJLB-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 310.44, ALogP 5.59, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CCOc1cccc(OCCOCCN2CCCC2)c1
InChIKey: ITNARLBNOQBTPZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 2.58, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: FFQMMDYHFSGRDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.8, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: PSAGYBBZJCSSTP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 369.85, ALogP 3.79, HBA 3, HBD 1, PSA 48.57, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: FYXTXRVUAMTCLK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc3ccccc3nc2c1
InChIKey: PDNWOCJEXZBGMN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.34, ALogP 3.27, HBA 3, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccccn2)c1
InChIKey: YNUKFHCQPMDEIC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BDNBXHSBCIPHJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1
InChIKey: LVEFSULZQJUCEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 5.49, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZXXIMOHQGSAHOD-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 427.49, ALogP 4.87, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: XFGZKGIFXJHZGU-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 291.33, ALogP 1.88, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: POBHGMCMHKRQGZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.38, ALogP 1.89, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4c(C)cc(C)cc4cc3c2N)n1
InChIKey: ZUMKWIZVJPRXKR-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 440.55, ALogP 4.46, HBA 8, HBD 2, PSA 107.2, QED 0.44
Compound (SMILES): Sc1nc2ccccc2n2cccc12
InChIKey: LLDLDXIKXMDDTH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.27, ALogP 2.78, HBA 3, HBD 1, PSA 17.3, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1.Cl
InChIKey: CCAKUYLYDWAMLH-PNHSAAKESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 639.72, ALogP 3.36, HBA 11, HBD 3, PSA 173.15, QED 0.18
Compound (SMILES): Cc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: KONUSDNJTXWEAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.8, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C
InChIKey: HYUWDCCCZAIULD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.37, ALogP 1.7, HBA 2, HBD 0, PSA 40.62, QED 0.8