lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: JMJBHRZTTKDFNX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.99, ALogP 3.43, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1
InChIKey: IWUDGPVJJWUMSD-FMIVXFBMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 3.14, HBA 4, HBD 1, PSA 75.26, QED 0.69
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1
InChIKey: SJQGKOZUMJVDKR-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 356.49, ALogP 3.89, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2cccnc2)c(OC)c1
InChIKey: GWCRMEGBPRGISZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.47, ALogP 4.64, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1
InChIKey: JDZCCRLZWDIBLP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.31, ALogP 2.25, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: HUJQGWQBCODBKM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 1.96, HBA 5, HBD 0, PSA 72.52, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCSCc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: TWAYFDNOKZTGMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.41, ALogP 3.57, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: VOHSKLTZANOZLY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.82, ALogP 5.11, HBA 5, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIKey: IPTMGUKXDQHFTO-BMIGLBTASA-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 346.35, ALogP 3.68, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2C
InChIKey: KZVDFJJRPATABR-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 448.55, ALogP 2.88, HBA 8, HBD 0, PSA 107.53, QED 0.46
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4n(c3=O)CCS4)cc2)c1C
InChIKey: AKMSPRLGQRTZGS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.5, ALogP 2.01, HBA 9, HBD 2, PSA 136.19, QED 0.57
Compound (SMILES): O=S(=O)(N=C(S)Nc1ccccc1)c1ccc(F)cc1
InChIKey: PEOLAEKUTCRUCX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.38, ALogP 2.91, HBA 2, HBD 2, PSA 58.53, QED 0.52
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCO)CC3)C2=O)c1
InChIKey: BWQRTCCJDKAXKI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.82, ALogP 0.63, HBA 6, HBD 1, PSA 73.32, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)c2noc3c2CCC3)cc1
InChIKey: GKFRHMZABSZTGD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7938.99 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.3, ALogP 2.98, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2ccco2)c(C)c1
InChIKey: XCRRQKQXDXLWID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.3, ALogP 1.74, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): CC1CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC(C)O1
InChIKey: GYCYUCTVJIWYAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.82, ALogP 3.08, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(C)CC1
InChIKey: VMGZYTWFQVGXIF-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 309.48, ALogP 2.2, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COc1cc(CNC2CCCCC2OC)cc(OC)c1.O=C(O)C(=O)O
InChIKey: MCABTSPHEULGQL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 279.38, ALogP 2.75, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JGCWPFNPSPTELC-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 273.31, ALogP 3.95, HBA 4, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)NCc1ccco1
InChIKey: IAIQEWHNKXDVFR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.47, ALogP 4.48, HBA 8, HBD 2, PSA 101.14, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: FRUADTBKQPYITD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.4, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): O=C(CC(c1ccc(F)cc1)c1ccco1)Nc1nccs1
InChIKey: MVLMVSXMSNTRNG-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 316.36, ALogP 4.04, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)Nn1cnnc1
InChIKey: SLXCHOZOYOBMTO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.17, ALogP 2.34, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccccc1OCCCn1cc(C(C)=O)c2ccccc21
InChIKey: QEVGVHHPZISGLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.39, ALogP 4.32, HBA 4, HBD 0, PSA 40.46, QED 0.48
Compound (SMILES): CCOC(Cn1ccc(=O)[nH]c1=O)OCC
InChIKey: MJWPGDFMTGDCMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.25, ALogP -0.06, HBA 5, HBD 1, PSA 73.32, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1
InChIKey: DNVYLWJQVNYVAG-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 413.55, ALogP 3.51, HBA 6, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): C1CCc2c(nc3nnnn3c2NCC2CC2)C1
InChIKey: WLJURVSJIMWVTI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.3, ALogP 1.22, HBA 6, HBD 1, PSA 68, QED 0.88
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2cccnc2)c1
InChIKey: OJUAOGNHNWERSD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CCCCC2)s1
InChIKey: MNIIQGHFGAETJH-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 379.51, ALogP 3.14, HBA 6, HBD 1, PSA 89.02, QED 0.83
Compound (SMILES): CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: PPZQMHXDQXPIHV-XBXAJMJHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.52, ALogP 6.82, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: AIGBXSUULPYTPZ-YKWDRNOUSA-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 459.56, ALogP 3.04, HBA 7, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): CC(=O)Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1
InChIKey: OARGESNYQJBFNS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 2.21, HBA 5, HBD 2, PSA 88.91, QED 0.71
Compound (SMILES): O=C(O)c1cccc(N2CCCCS2(=O)=O)c1
InChIKey: BDUXZYWBMNHIMV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 255.29, ALogP 1.31, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCCc1cc(-c2nnc(S)n2CC(C)C)cs1
InChIKey: KITJLERJQDBUHH-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 281.45, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: ZUXLEAHODLVWQV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.36, ALogP 1.52, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2csc(N(CC3CCCO3)C(=O)Cc3ccccc3)n2)c1
InChIKey: JDBCESQRTMGRJD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.55, ALogP 4.58, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): Cn1c(CNC(=O)c2ccccc2F)cc2ccccc21
InChIKey: DUQOSFQDCBDKTQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIKey: SJPMJEFOOPSVQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.46, ALogP 3.89, HBA 5, HBD 1, PSA 80.76, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1
InChIKey: TUHYMKPXMABOSD-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 480.5, ALogP 3.66, HBA 8, HBD 1, PSA 119.29, QED 0.43
Compound (SMILES): CCCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1
InChIKey: BDHNDBUMWWYHMO-NCEWWTOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 19619 nM (pChEMBL 4.710000038146973)
Descriptors: MW 405.45, ALogP 3.91, HBA 6, HBD 0, PSA 57.23, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: FRHYKZMVNFEKCC-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 294.31, ALogP 1.74, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)CNC(=O)c2ccco2)n1
InChIKey: MOBRCZTZUZDBCS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.25, ALogP 1.16, HBA 5, HBD 1, PSA 77.13, QED 0.88
Compound (SMILES): COCCN(C(S)=Nc1ccc(C(C)C)cc1)C(C)c1cccs1
InChIKey: YBAOXCLOHARSNF-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 362.56, ALogP 5.5, HBA 3, HBD 1, PSA 24.83, QED 0.4
Compound (SMILES): CC(C)=C1C2C=CC1C(C(=O)Nc1cc(C)ccc1C)C2C(=O)O
InChIKey: WXJDHIUYCWULNV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.41, ALogP 3.71, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc2c(c1)OCO2
InChIKey: RQHUXZSLSWCCCS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.36, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Fc1cccc(CN2CCCCCCC2)c1
InChIKey: IUHCHPHJFFVVAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.32, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: JRZYXAUEVAJZJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 2.78, HBA 3, HBD 0, PSA 55.73, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1.O=C(O)C(=O)O
InChIKey: NWVNDNPGQLRVGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.53, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): Cc1cc(C)nc(Sc2c(C)nn(-c3ccccc3)c2C)n1
InChIKey: AHACBDKJFCKMTO-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 310.43, ALogP 4.05, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)c2c(F)cccc2F)s1
InChIKey: YLQLFBCXGSBKDK-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 255.25, ALogP 2.38, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1nc(SCc2ccc(Br)cc2)nc(O)c1C
InChIKey: LYTWDWCQUGSJLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.23, ALogP 3.85, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): Cc1cccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: UUUXPXWUTDIABC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.43, ALogP 1.93, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1
InChIKey: FCBKSTCIAHYTOY-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.38, ALogP 1.49, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC
InChIKey: XTRFZNTZCPILDF-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 430.48, ALogP 2.04, HBA 6, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): CCOc1cc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc(OCC)c1OCC
InChIKey: ATHHEJGVBCOWAJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 3.94, HBA 8, HBD 1, PSA 96.09, QED 0.32
Compound (SMILES): COCCNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C
InChIKey: QJEHRDYDPABIAC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.83, ALogP 1.19, HBA 8, HBD 1, PSA 83.08, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)c1
InChIKey: OVGQJBYBMQNFAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.57, ALogP 3.78, HBA 8, HBD 2, PSA 102.25, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)NC1CC1
InChIKey: QTAJIKWVMQZHKU-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 304.57, ALogP 2.76, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3nnc(SCc4c(Cl)cccc4Cl)s3)CC2=O)cc1
InChIKey: ZQEHNVOWJYUAQY-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 507.47, ALogP 5.43, HBA 6, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1
InChIKey: DYNXMDAIFXXRPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIKey: HHGUKGHPQXHEEV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.53, ALogP 2.81, HBA 8, HBD 0, PSA 102.6, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: PWAYQEKVMUETFX-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 417.89, ALogP 2.96, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OCC
InChIKey: OOZVIHFMGQDKDB-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 266.27, ALogP 2.34, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NCCO
InChIKey: AXFCSUUUBXBWSN-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 195.22, ALogP 0.88, HBA 4, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): N#C/C=C1\n2c(nc3ccccc32)OC12CCCCC2
InChIKey: MKBLXMZDJGVPPR-ZSOIEALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.32, ALogP 3.5, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c3C)c(=O)n(C)c(=O)n4C)CC2)c1C
InChIKey: BJCBTMFKNLTUFC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.58, ALogP 2.15, HBA 7, HBD 0, PSA 80.44, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccco1
InChIKey: SCKARRVQEUKWMA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.42, ALogP 3.27, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)N2c3ccccc3CC2C)cc1OC
InChIKey: DUUTUDLCZYXEMW-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 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1
InChIKey: KHLMMFLXYNNTIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.88, ALogP 1.63, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: DAEWJJDWDMHGIG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.42, ALogP 3.8, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CN1CCN(c2ncncc2-c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: YEPAIKYRHLLOMV-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.42, ALogP 1.6, HBA 5, HBD 0, PSA 52.57, QED 0.86
Compound (SMILES): CC(NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1
InChIKey: ZCIRFVWGGMMUKC-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 323.37, ALogP 0.12, HBA 6, HBD 1, PSA 90.17, QED 0.87
Compound (SMILES): CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1
InChIKey: XDBMFFNABCIPBP-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 331.37, ALogP 3.17, HBA 5, HBD 1, PSA 81.68, QED 0.85
Compound (SMILES): O=C(CCC1CCCC1)NC1CCCCC1
InChIKey: FSIZCSALGIJQPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.36, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)CNc1nc(N)nc(O)c1NC=O
InChIKey: UZLLGXDHJYOFTP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 0.4, HBA 6, HBD 4, PSA 113.16, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIKey: SVXKYEHWQZMHLB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.54, ALogP 4.32, HBA 8, HBD 0, PSA 126.9, QED 0.45
Compound (SMILES): CCCC[N+](=O)[O-]
InChIKey: NALZTFARIYUCBY-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 103.12, ALogP 1.06, HBA 2, HBD 0, PSA 43.14, QED 0.4
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc2n1
InChIKey: ZBUDPCLDERZPRW-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 416.82, ALogP 3.54, HBA 7, HBD 1, PSA 85.07, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccn2)cc1
InChIKey: IQUXUMNIOUMNJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: QLQGABDYGHEFOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.33, ALogP 2.61, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N2CCCCCC2)cs1
InChIKey: GBOIEYYEDJEIJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.34, ALogP 3.07, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCCc1ccc(Cl)cc1
InChIKey: IELPIQYFTMVGRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.97, ALogP 2.21, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1
InChIKey: SZWQTUDQCUAWBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.75, ALogP 2.79, HBA 3, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DFJQXVSIKDOODI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 0.47, HBA 7, HBD 2, PSA 92.91, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCSCc1ccccc1Cl
InChIKey: PCLPQSCITCSIFY-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 370.3, ALogP 4.42, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccsc2)CC1
InChIKey: XVDWTHYOLIAUGP-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 401.55, ALogP 3.04, HBA 6, HBD 0, PSA 72.91, QED 0.69
Compound (SMILES): C[C@@]12CC[C@H]3OC(=O)C=C3C1CC[C@@]13CC(CCC12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChIKey: GPPWDBNOAOQQHD-MCQZQAMTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.58, ALogP 0.4, HBA 9, HBD 5, PSA 145.91, QED 0.35
Compound (SMILES): O=C1CCC2CCCCC2(O)O1
InChIKey: XZERHOWNUXQBNF-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 170.21, ALogP 1.2, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)N(CCCN1CCCC13CCCCC3)c1ccccc1S2
InChIKey: JGALTZABCXYMHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.03, ALogP 7.13, HBA 3, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccccc1
InChIKey: WNXZZCVHRASUHI-UVTDQMKNSA-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 337.43, ALogP 3.97, HBA 4, HBD 1, PSA 48.99, QED 0.57