lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
InChIKey: NQIUCXYOCUKXRR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.21, ALogP 3.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1
InChIKey: HPVPUTHVFQGRTQ-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 391.43, ALogP 3.05, HBA 7, HBD 1, PSA 95.07, QED 0.52
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: OBGXZGAQYJHMLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.35, ALogP 4.72, HBA 5, HBD 2, PSA 63.17, QED 0.44
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1
InChIKey: KWLHWHICKABBEW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.53, ALogP 2.53, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): COC(=O)CNc1ccc2c(c1)OCO2
InChIKey: OBXAWNJYVSCLBR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.2, ALogP 1, HBA 5, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1
InChIKey: BSLDJRWUBBOFPM-PTNGSMBKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.42, ALogP 2.04, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): N#CCCN1CCCN(CCC#N)CCN(CCC#N)CCCN(CCC#N)CC1
InChIKey: QZNUDSSYXIZLKI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.59, ALogP 1.64, HBA 8, HBD 0, PSA 108.12, QED 0.59
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1
InChIKey: AAJJHYDKLWTJCD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.43, ALogP 2.19, HBA 6, HBD 0, PSA 63.49, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Cc2ncc(C(F)(F)F)cc2Cl)cc1Cl
InChIKey: CAKUULOOMQINFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.17, ALogP 4.9, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: YYOCLLREEJNSSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.24, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)c(Br)c1
InChIKey: CIMUXUDOSKCSLQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.25, ALogP 3.69, HBA 3, HBD 0, PSA 17.4, QED 0.83
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C
InChIKey: MJJZLSVPCYSHOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.64, ALogP 4.41, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)ccc1Br
InChIKey: QYPCTZJCESNSCJ-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 497.4, ALogP 3.24, HBA 7, HBD 2, PSA 112.49, QED 0.54
Compound (SMILES): CCCN(CCO)Cc1ccc(F)c(Br)c1
InChIKey: UHYCIVZZCRRYBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.18, ALogP 2.79, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccccc2)N(C)C)cc1Cl
InChIKey: VZRHZZJQPVOEMN-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 302.81, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CN(CCc1ccccn1)C(S)=Nc1ccc(Cl)cc1Cl
InChIKey: NRQGOIMCHGMMFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.28, ALogP 4.48, HBA 2, HBD 1, PSA 28.49, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(CC2CCCO2)C1
InChIKey: PHPVAMBUKIDZHF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.33, ALogP 1.94, HBA 6, HBD 0, PSA 73.43, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: AHWGELOLRNHFKA-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 312.76, ALogP 3.93, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: LECABASQVIMJIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.78, ALogP 3.65, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC(C(=O)NC1CCCCC1)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: ZPDNERUPJPVOLW-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.39, ALogP 1.07, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: UOMQKWRCJQBGPL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.4, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCc2ccccc21
InChIKey: FGKAGTYQSDYKHX-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 448.55, ALogP 3.13, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N
InChIKey: VERYOEOUKLEWHD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 342.42, ALogP 2.9, HBA 5, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccc(-n2nnnc2/C=C\Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GWOHEBLWGBICRF-NXVVXOECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.44, ALogP 3.98, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C
InChIKey: YAOMJGCWLVWMNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 4.03, HBA 6, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIKey: WTFYKZVVXGNCKG-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 309.45, ALogP 1.65, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CN(C)N1C(=O)CC(N2CCCC2)C1=O.Cl
InChIKey: QKHYOTFLUARLJV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.26, ALogP -0.31, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)sc2c1.Cl
InChIKey: YRZCVEDZSAWNLY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.96, ALogP 4.62, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): S=C(NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)NC1CCCCC1
InChIKey: UDGIYLMEUCNXAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.59, ALogP 3.73, HBA 7, HBD 4, PSA 90.03, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O
InChIKey: PNQYBGPFCLSGPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.37, ALogP 2.27, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: ZOTORXKWXDPWNJ-VQHVLOKHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.36, ALogP 3.41, HBA 5, HBD 1, PSA 73.58, QED 0.73
Compound (SMILES): CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1
InChIKey: RLIKEYUWGBTXJO-QPEQYQDCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.36, ALogP 1.06, HBA 6, HBD 0, PSA 108.45, QED 0.59
Compound (SMILES): Br.N=c1n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1
InChIKey: GQMGMNBIQJOBLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.41, ALogP 3.76, HBA 6, HBD 1, PSA 93.92, QED 0.31
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1
InChIKey: OHBSDIPNSYNJJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.84, ALogP 5.15, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: KSXAHMHXIHFFQH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: HAFAQMHJCTXHPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.5, ALogP 2.86, HBA 6, HBD 1, PSA 101.37, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C[S+]2[O-]
InChIKey: FXCRHYVPTYHZKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.9, ALogP 4.39, HBA 3, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C1CCCO1
InChIKey: VXZTZKAASHFVRI-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 272.28, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: LFAHWVNNGABFOH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.42, ALogP 3.54, HBA 7, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CCOc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1
InChIKey: RBUPRJXZXKZIJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.44, ALogP 2.86, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): c1ccc(-c2ccc(OCCOCCn3cncn3)cc2)cc1
InChIKey: MQBRUMAHHACPGI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.04, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1
InChIKey: IFTGTOYRNNATML-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.89, ALogP 2.75, HBA 4, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: KTZCINDIYXXIHX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.37, ALogP 3.44, HBA 5, HBD 2, PSA 93.5, QED 0.62
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc4c(s3)CCCC4)s2)cc1
InChIKey: JEHYSPSCDUEQJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.59, ALogP 4.81, HBA 8, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccccc3)ccc21
InChIKey: FVOYXAPBGSTMDV-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 381.46, ALogP 2.31, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccncc1
InChIKey: QIJRGPPWVWPULN-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 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: OAASGLOMBQATPO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3734 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.45, ALogP 3.48, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): COC(=O)c1cccc(Nc2nc3ccccc3nc2C)c1
InChIKey: GYACLAKONSJCGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.33, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(CCCc1ccccc1)c1ccccc1
InChIKey: GBUMEGLMTNAXOM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 224.3, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c2ncccc12
InChIKey: MFGOTAIFJMVQSY-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 374.4, ALogP 2.67, HBA 6, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1
InChIKey: SORQJVXVJYVHSM-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 365.47, ALogP 4.89, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2Sc1ccccc1[N+](=O)[O-]
InChIKey: PWZDIKWSVYKPKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.46, ALogP 4.22, HBA 5, HBD 0, PSA 49.62, QED 0.47
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C1CCCO1
InChIKey: UOPWDURTXUFKDD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.26, ALogP 4.16, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(C)c1ccc(OC(=O)NCCO)cc1
InChIKey: CZWJNSIZURPUGY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 223.27, ALogP 1.89, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1ncc(Cl)c(Cl)c1Cl
InChIKey: WHGAULQOYDLRIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.57, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1
InChIKey: QPNWPFVICLCAAX-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 335.84, ALogP 3.41, HBA 6, HBD 1, PSA 77.16, QED 0.84
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(C)n2)n1
InChIKey: UPAUMDDIHRQCCJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.96, HBA 4, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2c1=O
InChIKey: JOGUVJANXMPQPS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 3.06, HBA 7, HBD 1, PSA 88.02, QED 0.7
Compound (SMILES): O=C(Nc1c2c(nc3ccccc13)CCCC2)c1cccc([N+](=O)[O-])c1
InChIKey: LJRSERXNPIWSGH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 4.27, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): Cc1noc(/C=C/c2cccnc2)c1[N+](=O)[O-]
InChIKey: SRWLVUSPLVSADH-SNAWJCMRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.21, ALogP 2.46, HBA 5, HBD 0, PSA 82.06, QED 0.6
Compound (SMILES): CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O
InChIKey: VYQPOWAWLALIAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 2.44, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: QANINOCQQWLTML-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN2CCCN=C12.Cl
InChIKey: FAXLXEBWCQWGMF-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 255.32, ALogP 2.12, HBA 4, HBD 0, PSA 29.76, QED 0.78
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: MYOZOPXTSIPVMP-OBGWFSINSA-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 422.49, ALogP 3.51, HBA 6, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccco1
InChIKey: VKLUQCLMLWOQOE-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 345.35, ALogP 4.19, HBA 5, HBD 1, PSA 68.54, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: RCNGVTVHKLPPJQ-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 367.84, ALogP 3.87, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: PMZXEKXKJYVPMH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 450.5, ALogP 3.04, HBA 8, HBD 1, PSA 100.37, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1
InChIKey: MYBLUWDNFWWPTQ-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 349.37, ALogP 1.49, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIKey: JZSJTYKKZURFRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 2.53, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): Cn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: UURVCBPJISXKEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.28, ALogP 2.29, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: BJQZFWVUWUUMQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.33, ALogP 2.85, HBA 6, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N
InChIKey: SJSGUAVJYVJULF-ACCUITESSA-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 490.52, ALogP 2.98, HBA 9, HBD 1, PSA 124.58, QED 0.36
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C
InChIKey: NRZGWOGJZHZWSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.76, ALogP 3.84, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LDGNVSYTILRGDO-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 486.45, ALogP 3.95, HBA 9, HBD 1, PSA 128.44, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1
InChIKey: COOWCKMCVIJLLJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.31, ALogP 2.42, HBA 5, HBD 1, PSA 85.61, QED 0.94
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC2CCCO2)cc1
InChIKey: XDNWGVDYMSVZCD-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 451.48, ALogP 3.24, HBA 7, HBD 1, PSA 102.37, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2cc(C3CC3)on2)no1
InChIKey: GAPDGVAUSNJJHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.23, ALogP 2.1, HBA 5, HBD 1, PSA 81.16, QED 0.88
Compound (SMILES): COCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1SCc1cccc(OC)c1OC
InChIKey: CZTZZCJOGCLTHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.63, ALogP 2.39, HBA 8, HBD 1, PSA 103.4, QED 0.36
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)Nc1ccccc1
InChIKey: OBBIKVAJNYZMOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.43, ALogP 3.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
InChIKey: IUIPFSMKGPFVTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.17, ALogP 3.11, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1
InChIKey: YHVLVNAVHNVHSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 4.34, HBA 5, HBD 0, PSA 69.15, QED 0.39
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: JJNXTSQGLXXTCF-SFQUDFHCSA-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 406.51, ALogP 3.6, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: RHSGOMCGIGMUBD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIKey: PZVSELRBAXGMPQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.47, ALogP 4.44, HBA 1, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1
InChIKey: HPWXXIQQCNGKLV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.47, ALogP 1.46, HBA 7, HBD 1, PSA 100.8, QED 0.78
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIKey: ONERNRLTUVTLQG-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 296.29, ALogP 2.58, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCCOc2cc(C(C)C)ccc2C)c1
InChIKey: CQIIGBMHAQTTIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.94, ALogP 5.3, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cc1nn(CCC#N)c2nc(O)cc(C(F)(F)F)c12
InChIKey: WJDQTSZFHZXTHX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.21, ALogP 2.38, HBA 5, HBD 1, PSA 74.73, QED 0.91
Compound (SMILES): Cc1ccc(C)c(C(=O)c2c(C)nc3sccn23)c1
InChIKey: PNAXPGYGWMLYGP-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 270.36, ALogP 3.55, HBA 4, HBD 0, PSA 34.37, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)no2)c1
InChIKey: MZLONDGTDQSWHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67489 nM (pChEMBL 4.171000003814697)
Descriptors: MW 269.28, ALogP 4.16, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): Cc1cc(C)c2ccc(NN)nc2c1O
InChIKey: YMOPKPJDBNRMRC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 203.25, ALogP 1.84, HBA 4, HBD 3, PSA 71.17, QED 0.49
Compound (SMILES): CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: DWPKPKQLWJMISB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.06, ALogP 5.68, HBA 7, HBD 2, PSA 101.29, QED 0.23
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc(Br)c2)no1
InChIKey: QXOKSTGXTNUTRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.28, ALogP 5.47, HBA 3, HBD 1, PSA 38.06, QED 0.66
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCCCC1
InChIKey: FYCLCZVANDDMMF-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 288.39, ALogP 2.14, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: CZOBWCJWJDVGIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.89, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.65