lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1
InChIKey: YPFVCLDHXMFUMX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 3.39, HBA 2, HBD 1, PSA 42.09, QED 0.82
Compound (SMILES): CNCCOc1ccccc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: FMTXRYGMSPYHCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.32, ALogP 2.58, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1
InChIKey: LJDMEBGCPQFSCG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 451.52, ALogP 4.2, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1
InChIKey: KUGVLNVYVHZAHX-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 360.82, ALogP 0.93, HBA 6, HBD 0, PSA 93.64, QED 0.57
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1
InChIKey: DKYLPOXZTGQLHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 468.55, ALogP 1.71, HBA 6, HBD 1, PSA 121.29, QED 0.68
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1ccc(F)cc1F
InChIKey: YDEHNHGEYOGGFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.34, ALogP 2.03, HBA 4, HBD 2, PSA 80.2, QED 0.72
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)c1
InChIKey: JPFPIKVARSCUCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.36, ALogP 2.75, HBA 4, HBD 3, PSA 104.73, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1
InChIKey: WFIOMLJAUUEHIM-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 334.34, ALogP 2.31, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)NC4CCCCCC4)CC3)c(=O)c2=O)CC1
InChIKey: ZWYOVODFONCUKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.61, ALogP 3.58, HBA 5, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: CMYCNUXAVZUGES-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.32, ALogP 3.37, HBA 5, HBD 2, PSA 89.8, QED 0.76
Compound (SMILES): Cc1cc(C)nc(NC(=O)Nc2ccccc2C(F)(F)F)n1
InChIKey: OIYKOQKREQTZJM-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 310.28, ALogP 3.76, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: MEFSHENPMRSUDV-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 398.49, ALogP 2.29, HBA 7, HBD 1, PSA 85.99, QED 0.68
Compound (SMILES): Cc1cnc(O)nc1SCc1cccc(C(F)(F)F)c1
InChIKey: NEYQMDKNTNOJTB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.31, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1nn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-]
InChIKey: MGLUENWOGJEUBL-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 365.27, ALogP 3.26, HBA 7, HBD 0, PSA 95.97, QED 0.52
Compound (SMILES): COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O
InChIKey: BICIXNVWZLMAKH-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 457.28, ALogP 2.62, HBA 7, HBD 2, PSA 102.14, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: NROOQYHYZXQROZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.6, ALogP 4.61, HBA 4, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(C)=O)c1cc(Cl)ccc1S2
InChIKey: WSESCUVCCYFWTL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.88, ALogP 5.04, HBA 5, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(O)cc2)on1
InChIKey: DRHPRTMSUXRJTF-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 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): S=C1N(c2ccccc2)CN(CCN2CCOCC2)CN1c1ccccc1
InChIKey: FVTIMTHDYXKJPC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.53, ALogP 2.85, HBA 4, HBD 0, PSA 22.19, QED 0.74
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: UWWZTRMAZNVDLW-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 412.52, ALogP 3.12, HBA 7, HBD 2, PSA 93.62, QED 0.68
Compound (SMILES): COc1ccccc1CONC=NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1
InChIKey: FGTRBJPSFWZQDI-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 425.42, ALogP 3.92, HBA 6, HBD 1, PSA 91.27, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1
InChIKey: KPXCJWCLABBWLA-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 355.42, ALogP 3.47, HBA 5, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)c1
InChIKey: FAWUGAPUANVCLW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.89, ALogP 4.83, HBA 6, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)cc1
InChIKey: ZIKZUCGHEGSUPE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.54, ALogP 3.24, HBA 8, HBD 1, PSA 114.63, QED 0.5
Compound (SMILES): CCCCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21
InChIKey: UFEMJPHDYOCNPQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 0, PSA 84.2, QED 0.41
Compound (SMILES): O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: DTTHAFLWMONYSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.42, ALogP 3.34, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(=O)c1c(OCC(=O)O)ccc2c(C)cc(=O)oc12
InChIKey: SSSNQQHTICHJQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 1.77, HBA 5, HBD 1, PSA 93.81, QED 0.68
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc(F)c1.O=C(O)C(=O)O
InChIKey: AQXAUZPJGHDPCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.33, ALogP 3.75, HBA 5, HBD 1, PSA 72.99, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)cc1
InChIKey: RUXJQJCWUIVXFI-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 473.62, ALogP 3.61, HBA 7, HBD 0, PSA 81.5, QED 0.37
Compound (SMILES): Cc1nc(CCNS(=O)(=O)c2cccs2)cs1
InChIKey: XPTGLYWJUDMKHZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.42, ALogP 2.03, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1
InChIKey: WSIXOAPVRYRFSE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.35, ALogP 4.02, HBA 5, HBD 0, PSA 63.64, QED 0.68
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: QSBNNAIFWJRHGT-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 394.5, ALogP 4.32, HBA 5, HBD 1, PSA 79.19, QED 0.74
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: SYQXWVXXMFIEBH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 293.42, ALogP 3.39, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CNC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIKey: QOLCLTGTGJRHGG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.66, ALogP 1.72, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1nc(Nc2ccc(F)cc2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: WWCFMEYMTRQENF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.48, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: ALRAYTOLQKSYCO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.57, ALogP 3.83, HBA 6, HBD 1, PSA 75.94, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nc(C)n3C)CC1
InChIKey: RQHIUQKMAKDNOW-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 344.42, ALogP 2.69, HBA 5, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cc1cccc(OCc2nnc(N)s2)c1C
InChIKey: QGXXUPNUTLOJFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 235.31, ALogP 2.32, HBA 5, HBD 1, PSA 61.03, QED 0.89
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N1CC2(CC2)CC(O)(c2ccccc2)C1
InChIKey: MSBICMCSQRDAPP-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 403.46, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1ccc(N=C(S)NCC2CCCO2)c(OC(F)F)c1
InChIKey: VVRPWKQHYNBCPU-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 316.37, ALogP 3.28, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: VRVRIDSVSLBHLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.58, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NNC(=O)c1ccccn1
InChIKey: UTGVRLZAWNHJPV-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 320.74, ALogP 2.21, HBA 4, HBD 3, PSA 92.35, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1
InChIKey: LKMPVSRBWBYJOD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.35, ALogP 4.11, HBA 6, HBD 2, PSA 94.48, QED 0.52
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIKey: GPYLORPUSXOCPW-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 354.43, ALogP 4.24, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: RARQUIVHAYUUJU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 327.81, ALogP 4.08, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccccc1Cl
InChIKey: UDWDMCKOPQATQJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 471.99, ALogP 4.83, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)c1
InChIKey: QRMJQGCVMVJRLZ-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 486.69, ALogP 5.32, HBA 5, HBD 1, PSA 40.51, QED 0.34
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccccc1
InChIKey: QOBHSCNDKUQIAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.4, ALogP 3.86, HBA 4, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)noc1=O)N1CCN(c2ccccc2F)CC1
InChIKey: YHSCCQVYIQDTCC-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 416.84, ALogP 2.64, HBA 6, HBD 0, PSA 71.58, QED 0.65
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NCCCOC(C)C
InChIKey: PFGGPLXKCSJHOL-DIAVIDTQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.55, ALogP 2.98, HBA 6, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C
InChIKey: WHIBWHMWXSWGFA-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.8, ALogP 3.28, HBA 5, HBD 1, PSA 79.62, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: WPKOOZCZPDTAHH-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 457.98, ALogP 1.75, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): COc1ccc(-c2csc3ncn(-c4ccc(C)cc4)c(=O)c23)cc1OC
InChIKey: GCJQUOWNZRTBFH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.45, ALogP 4.44, HBA 6, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCCC2
InChIKey: CBTNVKPTBXKJRU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 443.61, ALogP 5.9, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5CCCC5)cc43)CC2)c1C
InChIKey: SFDGLEQNVZEUGL-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 512.63, ALogP 2.16, HBA 6, HBD 0, PSA 90.47, QED 0.61
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIKey: ZBQBLPLNQLCBNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.38, ALogP 2.21, HBA 6, HBD 1, PSA 96.8, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: YFZVZDSHBIUMES-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 244.25, ALogP 2.49, HBA 3, HBD 2, PSA 71.34, QED 0.87
Compound (SMILES): CCC(C(=O)NCc1cccc(Br)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: OHJVCPHMYBIPCY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 494.39, ALogP 4.23, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Oc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: ZFHIAAKRSNZISU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.36, ALogP 2.99, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): COc1cccc(N2CCN(C3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1
InChIKey: HNXONMIMRURIJN-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 399.88, ALogP 2.8, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC)cc1
InChIKey: JLOXSCRBGCRFQD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.35, ALogP 2.54, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CCn1c(-c2ccccc2)ccc(C#N)c1=O
InChIKey: CDQBJTATVKXQJT-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 224.26, ALogP 2.41, HBA 3, HBD 0, PSA 45.79, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)CCC2
InChIKey: XJPBKQXZMDSFBY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 399.52, ALogP 2.12, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(C)n1
InChIKey: LMXYPVUHASODLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.24, ALogP 2.15, HBA 5, HBD 0, PSA 61.04, QED 0.79
Compound (SMILES): O=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1
InChIKey: NGFGHJBIFXHSBR-KPKJPENVSA-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 343.39, ALogP 2.75, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc1
InChIKey: VCQHOYJHMUNVJI-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 291.69, ALogP 3.2, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1
InChIKey: DOCGRQSNSUJRHU-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.52, ALogP 1.16, HBA 7, HBD 2, PSA 109.86, QED 0.58
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: FJWYHHVGHXJCSM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.47, ALogP 3.48, HBA 3, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: ZNHFTBMXBLJNHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 4.35, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: QGOVVFWCQSPAEN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.83, ALogP 3.41, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2cc(C)ccc2C)cc1
InChIKey: PMOWBYMLWAUTHE-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 429.5, ALogP 3.44, HBA 6, HBD 1, PSA 101.74, QED 0.62
Compound (SMILES): COc1c2c(c3c(c1CCC(=O)O)OC(C)(C)C=C3)OC(C)(C)C=C2
InChIKey: KSLHMLXPQDTMJX-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 344.41, ALogP 4.08, HBA 4, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CC2)ccc1Cl
InChIKey: CHHHAIMCTYNGCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.92, ALogP 3.45, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C=C(c2cccc(Cl)c2O)C1
InChIKey: VTLJCGDYXNCFQG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 250.72, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1ccc(/C=C2/N=C(SCC(=O)Nc3cc(C)on3)N(c3ccccc3)C2=O)cc1
InChIKey: LYBGHJWHZSMJAA-CPNJWEJPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.5, ALogP 4.11, HBA 7, HBD 1, PSA 97.03, QED 0.57
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2cccc(C)c2)C1
InChIKey: TVKZFWDCYFPVPS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.62, ALogP 3.73, HBA 8, HBD 1, PSA 102.64, QED 0.41
Compound (SMILES): CCn1cc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(=O)c2ccc(C)nc21
InChIKey: SUJVYXLEROJSQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.53, ALogP 3.89, HBA 7, HBD 0, PSA 87.49, QED 0.65
Compound (SMILES): O=C(OCc1ccc(F)cc1)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: KABDJWAOCUDBSI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.33, ALogP 4.39, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: OWCOXNVJVGVOCQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.55, ALogP 2.49, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)O
InChIKey: GDGFGZWIQSUSAX-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 309.94, ALogP 2.92, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C
InChIKey: FSKOJOKUSDQOLL-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 414.45, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)n([C@@H](C)C(N)=O)c1=O
InChIKey: OKELBCGAZHGPHX-AWEZNQCLSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 0.56, HBA 7, HBD 1, PSA 109.09, QED 0.7
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br
InChIKey: CCUYRECBPDAEJI-XYOKQWHBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.2, ALogP 2.22, HBA 4, HBD 0, PSA 62.56, QED 0.62
Compound (SMILES): Cl.O=C(CN1CCOCC1)NCc1ccc(F)cc1
InChIKey: NUBHFPCPZRNYPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.29, ALogP 0.77, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC1CCCC1
InChIKey: IUDRUANAEXUMQN-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 339.32, ALogP 2.42, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1[N+](=O)[O-]
InChIKey: HSASZCVUYSPKAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.32, ALogP 2.28, HBA 7, HBD 3, PSA 147.45, QED 0.35
Compound (SMILES): CCC(C(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ZZKFNNDMPFUYRC-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 416.5, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: QAHOQNJVHDHYRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.42, ALogP 4.18, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KSOGSVFKYBCNOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.77, ALogP 0.98, HBA 8, HBD 0, PSA 88.12, QED 0.51