lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)[nH]c2c1
InChIKey: AHPNRKXYJKHHMO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.58, ALogP 2.39, HBA 8, HBD 1, PSA 113.94, QED 0.35
Compound (SMILES): CCC(C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QQNHQFGUVXDDPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.7, ALogP 3.02, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1C
InChIKey: BSWPHVDHTRMPNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.32, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1OC
InChIKey: UYEHRTDNKVKGHL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.36, ALogP 3.03, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2
InChIKey: DFMVUFNGENZIPQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.23, ALogP 2.26, HBA 3, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): O=c1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)o1
InChIKey: BPCPNOQSVXJSER-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.32, ALogP 2.35, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: VOSPEVBXYRJKAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.4, ALogP 3.16, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CN(C)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: JWGUQAPDQZSZOS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.72, ALogP 0.59, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)O
InChIKey: JPXOECQLTVUKSI-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 314.37, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NCc1ccco1
InChIKey: UAHVMIWDEHAOQD-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 315.3, ALogP 2.72, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12
InChIKey: XDSWNYBKZFQYME-OUKQBFOZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.45, ALogP 4.64, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIKey: XBLJNSSZMWLWHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.45, ALogP 1.8, HBA 9, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(O)c3cnccn23)cc1
InChIKey: YJFMANXAPDFTKG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 1, PSA 59.65, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: QJYBUWNBNMWZIH-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 421.46, ALogP 3.19, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: CLILVEMCMVDPJI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.35, ALogP 2.73, HBA 4, HBD 2, PSA 96.36, QED 0.77
Compound (SMILES): CCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O
InChIKey: IBKCFAGOOSRAMP-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.54, ALogP 5.08, HBA 5, HBD 0, PSA 56.36, QED 0.63
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1C
InChIKey: SQQOQUDBJWIKRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 4.18, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): Cc1ccnc(SCC(=O)c2cc3ccccc3o2)n1
InChIKey: OPXRNBNWRVIAMF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.34, ALogP 3.51, HBA 5, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4cccs4)c3c2N)c1
InChIKey: PHKLUMGOCGUVAD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 542.69, ALogP 7.05, HBA 7, HBD 3, PSA 106.34, QED 0.21
Compound (SMILES): Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCCCC3)c2c1C#N
InChIKey: GTCQGPQDRGTCKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 2.28, HBA 6, HBD 1, PSA 73.67, QED 0.77
Compound (SMILES): C=CCSC1=N/C(=C\c2sccc2C)C(=O)S1
InChIKey: PMEYLUCHFDVPIB-CLFYSBASSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.43, ALogP 3.95, HBA 5, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccc1F
InChIKey: LGYLVXUFTAMOGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.38, ALogP 3.04, HBA 7, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1
InChIKey: DJHXACZRQFJGFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.5, ALogP 4.66, HBA 6, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCOc1ccc2nc(C(=O)N3CCCC(C)C3)sc2c1
InChIKey: NNUSATDXOPZUOY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIKey: HMFWWUKETBSSFG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.37, ALogP 1.59, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(OCC)cc3)c2n1
InChIKey: GJMYBHQSALMHCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.67, ALogP 5.06, HBA 9, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: XRFOBJRPGWMANT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 323.35, ALogP 3.62, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NC1CCCCC1
InChIKey: SREXTSVSRFJHIF-MDZDMXLPSA-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 313.42, ALogP 2.13, HBA 5, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC1CCCCC1
InChIKey: ZADJYSIFCSHLHC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.32, ALogP 2.29, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCOC(=O)CCCSc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: GBFAEBIXERVBSM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.45, ALogP 3.32, HBA 7, HBD 1, PSA 72.31, QED 0.38
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIKey: SESUZIJWVVGBEU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.6, ALogP 3.54, HBA 6, HBD 1, PSA 109.58, QED 0.36
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3
InChIKey: ZWROVZPVASISBO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.41, ALogP 3.24, HBA 4, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: SWCPAKKAUGIZQP-HWKANZROSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: BUSMNBJMZQGXPQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1nc2c(F)c(F)c(C(F)(F)F)c(F)c2[nH]1
InChIKey: TUVQGMVEYGDMKL-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 254.13, ALogP 3.31, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: MNSXBNKPPDYZMT-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 377.87, ALogP 4.04, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIKey: FXYWJSOJDPWDQI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 2.34, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1
InChIKey: DLUSHUOUCXORQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.49, ALogP 4.58, HBA 2, HBD 1, PSA 24.5, QED 0.82
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: GUNHNFJLHHGFNP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.37, ALogP 1.31, HBA 5, HBD 2, PSA 105.59, QED 0.79
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: QARIXEHVSRPEDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.52, ALogP 2.48, HBA 9, HBD 0, PSA 91.36, QED 0.43
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: AWMBIPXPBWQLRP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COC(=O)CCc1sc(Nc2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: NUEXVEBCFYYQEL-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 368.46, ALogP 4.67, HBA 6, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: JZJWYPBMRXVJJB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCC1
InChIKey: PIRHQZBLPTUZQI-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 371.48, ALogP 3.99, HBA 5, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1
InChIKey: HHXJXLNGHDLBRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.55, ALogP 4.7, HBA 6, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1)C(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1
InChIKey: HOWTZUZGXZNLPK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.88, ALogP 3.96, HBA 3, HBD 0, PSA 54.45, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccccc3[N+](=O)[O-])[nH]n2)cc1
InChIKey: VANGFGJEMHFTOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 3.55, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COc1ccc(C)cc1C1=Nc2ccccc2C1(C)C
InChIKey: RWCDZKHBJGXNQH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 265.36, ALogP 4.42, HBA 2, HBD 0, PSA 21.59, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCCO
InChIKey: HXFPFDLQPJNRMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.24, ALogP -0.48, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C)cc3)c2)cc1
InChIKey: PFMYFSGUORUPOS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.58, ALogP 6.25, HBA 2, HBD 0, PSA 44.01, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccco1
InChIKey: MOKNGCCTTJARLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 2.07, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(=O)N3CCOCC3)ccc21
InChIKey: SKODPDCGZKIONS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 2.61, HBA 4, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): Cc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIKey: QBJHONOUTKNSLO-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 293.42, ALogP 3.29, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)cc1
InChIKey: VIYGZDDBHHYBES-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 12674 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1
InChIKey: SDVUTGHSQNQVPL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.33, ALogP 1.43, HBA 6, HBD 3, PSA 128.34, QED 0.71
Compound (SMILES): Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: QJZSHERJMUXCMW-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 306.3, ALogP 3.06, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)NCCc2ccccc2)cc1C
InChIKey: DLYHYIUFTJVQSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 2.14, HBA 2, HBD 2, PSA 84.55, QED 0.65
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC
InChIKey: YIDPKGRSWRIPAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.37, ALogP 5.24, HBA 5, HBD 2, PSA 68.82, QED 0.47
Compound (SMILES): COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1
InChIKey: IOKDZNOYDVMDRK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.56, ALogP 3.5, HBA 5, HBD 0, PSA 65.98, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C)C(C)C.O=CO
InChIKey: MPSTYCJGLIKLIS-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.59, ALogP 1.55, HBA 4, HBD 4, PSA 99.33, QED 0.48
Compound (SMILES): Cl.N=C(N)NCCNOS(=O)c1cccc2cnccc12
InChIKey: KMTMXRHFVKNBMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.35, ALogP 0.26, HBA 5, HBD 4, PSA 113.12, QED 0.26
Compound (SMILES): COc1ccc2c(C)c(C)c(=O)oc2c1OC
InChIKey: YHBFXOHIIQCYLN-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 234.25, ALogP 2.43, HBA 4, HBD 0, PSA 48.67, QED 0.75
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C
InChIKey: HFZKOYWDLDYELC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 151.16, ALogP 2.21, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): Cc1nccn1-c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIKey: YPSGXYSSHQXIET-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.28, ALogP 1.94, HBA 6, HBD 0, PSA 82.96, QED 0.53
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIKey: SYLXTSBATVKNCU-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 341.27, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2ccc(O)cc2O1
InChIKey: PHEWNYMTGPOCOP-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 192.21, ALogP 2.14, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3C)CC2)n1
InChIKey: ULBMYCNMWSAZPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.43, ALogP 1.77, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): COc1ccc(OCCSc2nc(O)c3ccccc3n2)cc1
InChIKey: LGZPCUBIKWDMMA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.52, HBA 6, HBD 1, PSA 64.47, QED 0.42
Compound (SMILES): Nc1nc2c(Cl)cccc2s1
InChIKey: OEQQFQXMCPMEIH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 184.65, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1
InChIKey: YQQVSQXLJQGJJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.86, ALogP 5.54, HBA 2, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COC(=O)C(C)(C)ONC(=O)Nc1ccc(C)cc1
InChIKey: LGQIPBRJYMZSPP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 2, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIKey: IIQAIDBVNYMGQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.34, ALogP 4.11, HBA 4, HBD 2, PSA 100.9, QED 0.64
Compound (SMILES): COc1ccccc1OC[C@H](O)CO
InChIKey: HSRJKNPTNIJEKV-MRVPVSSYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CCn1c(S)nnc1Cc1c(C)[nH]c2ccccc12
InChIKey: YRUBNJBQLIVBHG-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 272.38, ALogP 2.97, HBA 4, HBD 2, PSA 46.5, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccco3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: PWDSELPZWJIILT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.81, ALogP 4.39, HBA 6, HBD 1, PSA 86.09, QED 0.55
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1
InChIKey: YFPZCBZKLBEJRO-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 327.41, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COCCCNC(=O)CCN1C(=O)COc2ccc(C)cc21
InChIKey: CTONHLDAUNDNML-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 306.36, ALogP 1.26, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): S=C(NCC1CCCO1)NC1CCCC1
InChIKey: OUWNMUDSNPSYCM-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 228.36, ALogP 1.57, HBA 2, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): COc1ccc(OCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1
InChIKey: NRBXPDYOMLIVHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 3.28, HBA 6, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CCCC[S@](=N)(=O)CC[C@@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UOWDBTKRSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21
InChIKey: HRYMVHUVNCSUDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CCOCC1
InChIKey: FRRWFMKLNVJHMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 1.29, HBA 8, HBD 0, PSA 82.37, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(C(=O)OC)cc3)cc12
InChIKey: RFWHRSPAYLBWHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.48, ALogP 5.65, HBA 7, HBD 0, PSA 84.2, QED 0.31
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3cc(Br)ccc3OC(=O)C12
InChIKey: YADKFDAQGLEUEA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.26, ALogP 2.84, HBA 7, HBD 2, PSA 96.72, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIKey: QUOWDXHAGKTZNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.32, ALogP 3.41, HBA 5, HBD 1, PSA 80.89, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: LZGRUFDZUMBYJJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.49, ALogP 4.4, HBA 5, HBD 0, PSA 76.3, QED 0.6
Compound (SMILES): COc1ccccc1-n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIKey: YCKOHPFTEZRRRT-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 415.41, ALogP 3.38, HBA 7, HBD 1, PSA 91.68, QED 0.55
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N(C)c2ccccc2)c1Cl
InChIKey: ZLNNCFBWKFOHGP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.79, ALogP 4.27, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: HMGPGISLGULIIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.51, ALogP 3.74, HBA 8, HBD 0, PSA 115.76, QED 0.28
Compound (SMILES): CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: BSQRIDSAZXOUOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.29, ALogP 1.34, HBA 6, HBD 1, PSA 81.93, QED 0.88