lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIKey: MSBJCTPWBWYPMT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.54, ALogP 0.88, HBA 7, HBD 0, PSA 84.62, QED 0.69
Compound (SMILES): COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1
InChIKey: PIRNECKNMJAWMT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.63, ALogP 3, HBA 8, HBD 4, PSA 165.66, QED 0.25
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: IUARPODBLMDRIG-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.42, ALogP 4.56, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccsc2C(=O)OC)o1
InChIKey: QHISWGCVIQCFQD-CSKARUKUSA-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 331.35, ALogP 3.26, HBA 7, HBD 0, PSA 89.53, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cccnc1
InChIKey: PAWDUGUVZTXUJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.42, ALogP 4.38, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: VKQZTYJZTDECDD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 379.49, ALogP 0.85, HBA 8, HBD 0, PSA 82.13, QED 0.74
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1
InChIKey: GMCVYRQDJDRNOY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.24, ALogP 2.12, HBA 4, HBD 1, PSA 60.06, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1
InChIKey: ZOYJAAZKZAKDIF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.5, ALogP 1.05, HBA 8, HBD 1, PSA 105.46, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12
InChIKey: SZZYPZMBQUIXRA-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 399.84, ALogP 2.78, HBA 8, HBD 0, PSA 102.28, QED 0.61
Compound (SMILES): O=C(CCl)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: FABBPALZPRVRSG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.18, ALogP 4.83, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(CN=C(S)Nc2ccccc2)c1
InChIKey: GLPWQPUDEXHWNN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1
InChIKey: KXILBXSASVCNPW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 3, PSA 48.98, QED 0.61
Compound (SMILES): CC(C)NC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: GFONZIAOROBTDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.26, ALogP 2.55, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC(C(=O)N2CCOCC2)C1
InChIKey: AGNZLEKQHABLKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.92, ALogP 3.1, HBA 7, HBD 0, PSA 77.27, QED 0.71
Compound (SMILES): CSc1ccc(NC(=O)N2CC=C(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: DNVPDSLWWRRHCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 4.24, HBA 5, HBD 2, PSA 70.39, QED 0.67
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(-c2ccncc2)n1
InChIKey: SSGXGGUYJQTXOV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.37, ALogP 3.54, HBA 5, HBD 1, PSA 58.9, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3cccs3)n2)cc1
InChIKey: BNAVMGZIYZWXNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.53, ALogP 4.71, HBA 6, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1
InChIKey: RFQYUDBIZBPLKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.45, ALogP 4.27, HBA 7, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(Sc3nccc(C)n3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: ZUDSDSAPUBDTBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.46, ALogP 2.03, HBA 8, HBD 1, PSA 98.46, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: JXZGVQPHPKMFPI-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 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1
InChIKey: IXUNEOJMAUIGEB-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 329.38, ALogP 2.72, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1ccccc1N1CCOCC1
InChIKey: PGMGXYXFGXRTJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 2.32, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): COc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIKey: RVLIWJFYIDNPII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.36, ALogP 3.43, HBA 6, HBD 0, PSA 61.04, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NCC3CCCO3)cc2)cc1
InChIKey: DMKRNTQHZKLTOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.5, ALogP 2.25, HBA 6, HBD 2, PSA 110.8, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2ccccc2F)c1
InChIKey: COBDXPBVADMZNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.38, ALogP 3.33, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: QYBLXDWRODFHJI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.26, ALogP 5.45, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: PLUCTAKCMVOIKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.49, ALogP 2.49, HBA 7, HBD 2, PSA 106.22, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C=C/c2c[nH]c3ccccc23)[n+](C)c1.[I-]
InChIKey: WSKBUSSKSHFBJK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.44, ALogP 3.64, HBA 1, HBD 1, PSA 39.98, QED 0.71
Compound (SMILES): CCC(CC)c1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIKey: XCXLYCJUQKDGMP-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 380.9, ALogP 3.85, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2Cl)c(NC(=O)c2cccnc2Cl)c1
InChIKey: UEQAXXYQPQATDV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.41, ALogP 4.32, HBA 6, HBD 2, PSA 121.36, QED 0.43
Compound (SMILES): COc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1
InChIKey: WEXACIKWNVQKEK-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 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1
InChIKey: IYAWRJFOYITISL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.34, ALogP 3.45, HBA 6, HBD 2, PSA 89.28, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C
InChIKey: ASUISYYBZOLSAY-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 393.49, ALogP 3.63, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): Br.CCc1nnc2n1N=C(c1ccccc1)CS2
InChIKey: WIPSARIROFNIMI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.32, ALogP 2.2, HBA 5, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): Cc1ccc(C)c(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c1
InChIKey: YGXLETRZOOBYCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.36, ALogP 2.49, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: PFCOMTGYTQSAQY-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 441.49, ALogP 1.36, HBA 7, HBD 1, PSA 113.84, QED 0.7
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(O)cc2)nc1
InChIKey: JZFVMTKUEHVOSZ-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 269.39, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2nc1O
InChIKey: BAHDEIDCOGEAPT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.49, ALogP 5.39, HBA 5, HBD 2, PSA 87.83, QED 0.43
Compound (SMILES): O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccc(F)cc1F
InChIKey: PRJXGGWXYZQWAX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.45, ALogP 2.37, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIKey: RJZZIMMJPRPCFJ-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 382.83, ALogP 2.87, HBA 5, HBD 2, PSA 93.73, QED 0.85
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(C(=O)O)cc1)NCC2.Cl
InChIKey: XRTOXKAHLKOLAS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 3.42, HBA 4, HBD 2, PSA 67.79, QED 0.84
Compound (SMILES): Cc1c(NC(C)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: CXJGRVNUWQTPBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.36, HBA 5, HBD 2, PSA 59.19, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(F)cc2F)no1
InChIKey: ZBKJTPTXHSHUEO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67456 nM (pChEMBL 4.171000003814697)
Descriptors: MW 253.21, ALogP 2.02, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1
InChIKey: AAXBCTYHPLYESV-VQHVLOKHSA-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 474.54, ALogP 2.22, HBA 7, HBD 1, PSA 111.24, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1
InChIKey: HTNFEIWELRNDAT-CSKARUKUSA-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 411.25, ALogP 5.47, HBA 4, HBD 0, PSA 56.51, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)Nc2nnc(C)s2)cs1
InChIKey: NWUGJNCKGDORAT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.38, ALogP 3.11, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(NN1C(=O)C2C3CCC(O3)C2C1=O)c1ccco1
InChIKey: WKNYOIBBAPBOIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.25, ALogP 0.09, HBA 5, HBD 1, PSA 88.85, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1cc2ccccc2o1
InChIKey: PQRMYAFXLZHLNN-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 465.48, ALogP 3.66, HBA 7, HBD 2, PSA 122.91, QED 0.3
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: BFAFYHGWMVCUCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.82, ALogP 3.87, HBA 4, HBD 1, PSA 50.78, QED 0.71
Compound (SMILES): COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc(F)c2)c1
InChIKey: VQOZVPRLIMAYRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.35, ALogP 5.9, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIKey: QZNUECZIZNBPFR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.79, ALogP 0.59, HBA 7, HBD 1, PSA 102.53, QED 0.44
Compound (SMILES): COc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1
InChIKey: AJMQYOIFCCXFMW-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 325.22, ALogP 4.92, HBA 4, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1
InChIKey: JKHVJZXNNJHCGY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.47, ALogP 2.26, HBA 8, HBD 0, PSA 89.69, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIKey: GJFINAJNRLVUBF-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 486.64, ALogP 4.58, HBA 9, HBD 0, PSA 73.27, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(C)c1
InChIKey: FNTAINFLGJZFEM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 3.51, HBA 5, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1OCCOC
InChIKey: XGZOETPBZYVAMS-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 341.35, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIKey: QLAWWYZQNLUNRF-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.33, ALogP 3.11, HBA 4, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: AVLWGTBFFFCBAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.89, ALogP 3.54, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C
InChIKey: ZCGNSWYINYFWDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.39, ALogP 4.41, HBA 4, HBD 1, PSA 50.93, QED 0.53
Compound (SMILES): CC(C)COc1ccc(N)cc1OCC(C)C.Cl
InChIKey: TVWCBHFTGNGPPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.34, ALogP 3.34, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CC(N=C(S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: GPRXKYFTGZBXPA-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 302.36, ALogP 3.45, HBA 4, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): Cc1nn(C)cc1C(=O)NN=C(S)Nc1ccc(F)cc1
InChIKey: YACGOCYUAULFAL-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 307.35, ALogP 1.91, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1ccc(OC)cc1
InChIKey: XMSQMZXYZWYUEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1
InChIKey: MYZLRPOXUIVINT-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 390.44, ALogP 2.53, HBA 5, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: AJQQEFCCNRGRAA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 2.08, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3)cc2s1
InChIKey: FNMYFEDKXNXGMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.56, ALogP 5.08, HBA 7, HBD 1, PSA 84.84, QED 0.42
Compound (SMILES): CCc1cc2c(O)nc(N3CCCC3)nc2s1
InChIKey: BEDUBZHBHWDQDV-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.34, ALogP 2.56, HBA 5, HBD 1, PSA 49.25, QED 0.89
Compound (SMILES): O=C1c2ccccc2CN2C(=O)c3ccccc3CN12
InChIKey: CXSJGNHRBWJXEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 2.21, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc1OC
InChIKey: AJRGEJXQRBXVBX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.49, ALogP 1.78, HBA 8, HBD 0, PSA 68.54, QED 0.79
Compound (SMILES): CN(C)CC#Cc1cncc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: MEWVVIZUVHOHFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.83, ALogP 2.11, HBA 4, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])NC1CCS(=O)(=O)C1
InChIKey: DNAXGPOVCHQZIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.31, ALogP -0.33, HBA 7, HBD 1, PSA 128.5, QED 0.58
Compound (SMILES): COC(=O)C1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: RCAHAKVDLQWXIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.39, ALogP 1.67, HBA 5, HBD 1, PSA 88.7, QED 0.82
Compound (SMILES): Cc1nnc(SCc2ccc(F)cc2Cl)s1
InChIKey: YMPLGHLXIYEJSA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.77, ALogP 3.93, HBA 4, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): c1ccc(-c2[nH]nc3c2CCC3)cc1
InChIKey: VHFKRPJDQQZAOP-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 184.24, ALogP 2.57, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccsc1
InChIKey: WJXIZLBMJFLASA-YIOZNXECSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 1.49, HBA 7, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BUDRNHDQESDLAF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.42, ALogP 3.23, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1
InChIKey: QXSXRVWPDIXKLT-QXMHVHEDSA-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 421.5, ALogP 3.35, HBA 4, HBD 2, PSA 89.95, QED 0.7
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2F)CC1
InChIKey: GWUMWOGAEGSSRB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.5, ALogP 2.94, HBA 6, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): C=CCOCCN(CC)CC
InChIKey: SFUYTSAEYMHERG-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 157.26, ALogP 1.53, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(OC)cc2OC)cc1
InChIKey: VQTFHEHEOGKKFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.46, ALogP 4.08, HBA 7, HBD 1, PSA 98.44, QED 0.52
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1
InChIKey: OBQUFXRWFIVLCY-QINSGFPZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.94, ALogP 4.36, HBA 5, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): COC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1
InChIKey: QMBDLPUKRMHLRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 3.3, HBA 7, HBD 0, PSA 84.98, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)c1csc2c1CCC(C)C2
InChIKey: QYNZXQXMPQZCLK-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 301.41, ALogP 4.13, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: LXVWWXRAPBLPGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.57, ALogP 3.38, HBA 10, HBD 1, PSA 111.31, QED 0.35
Compound (SMILES): COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1.Cl
InChIKey: WFXAABILFPRWPU-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 446.6, ALogP 3.57, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): O=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: UBHLPPZMBXQOIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.48, ALogP 2.5, HBA 6, HBD 0, PSA 57.5, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N2CCCCCC2)c1
InChIKey: AUNNLTKIXRQRKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.33, ALogP 3.4, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCc1csc(-c2ccccc2)n1
InChIKey: JSWPYVTYHYPEFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.44, ALogP 3.29, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1Cl
InChIKey: AWQXPYRVAYVRSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.75, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)C1C(c2ccc(OC)cc2)NC(=O)NC1(O)C(F)(F)Cl
InChIKey: MZOBDHQIGMKIJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.73, ALogP 1.36, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCOCC2)cc1
InChIKey: NMUIQLHJFORNJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 2.16, HBA 8, HBD 0, PSA 74.41, QED 0.54