lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2cccs2)Oc2ccccc21
InChIKey: AGFNJEKZJADNQP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.28, ALogP 2.57, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(C(=O)NCc1cccc(Br)c1)n1ncn2cccc2c1=O
InChIKey: SWISAHMSOVSYQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.23, ALogP 2.14, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: POJLWVWXBAHGGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.33, ALogP 3.13, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): COCCCn1c(C)nnc1SCC(=O)NCc1ccco1
InChIKey: QCMDYFOCQISBFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 1.62, HBA 7, HBD 1, PSA 82.18, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)cc1
InChIKey: FEDZUKXAYNWGMC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.8, ALogP 4.18, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: ZBBADHXWRFKDQQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.85, ALogP 5.12, HBA 5, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3c2OCO3)CC1
InChIKey: ACYIFJVISTZKDH-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 411.5, ALogP 3.81, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(C)c2ccccc21
InChIKey: NCMFYCSLSXUGGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.29, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): CC1CC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1.Cl
InChIKey: WOWNOIWGVRNZFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.57, ALogP 3.4, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1
InChIKey: AEODUJSAGVIFRF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.35, ALogP 3.71, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: HZIPOTHIRYOTIH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.87, ALogP 5.25, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): NC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIKey: GYDUHITZJLIOLS-DAFODLJHSA-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 355.21, ALogP 2.33, HBA 2, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1
InChIKey: BBRMZNLNAYEYFR-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 463.56, ALogP 3.73, HBA 6, HBD 1, PSA 84.14, QED 0.6
Compound (SMILES): COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: ZOVPXEZHVGOLCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.52, ALogP 2.91, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NC3CC3)n2)cc1
InChIKey: DJNUGURYAUIGBQ-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 287.32, ALogP 1.96, HBA 5, HBD 1, PSA 77.25, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3cnc4ccc(C)cc4c32)cc1
InChIKey: UUXQJKDAGDEQKI-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 424.48, ALogP 5.65, HBA 4, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2[nH]nc(CC)c21
InChIKey: GMTHOXWTXWHIRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.36, ALogP 2.59, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIKey: FGILBJXGENIYJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.3, ALogP 3.24, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cn1c(SCc2nc(O)c3ccc(C(=O)O)cc3n2)nnc1C(F)(F)F
InChIKey: RKLQVAVEPRYHGN-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 385.33, ALogP 2.47, HBA 8, HBD 2, PSA 114.02, QED 0.66
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YPQWBEOGNMKRQB-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.83, ALogP 3.8, HBA 6, HBD 1, PSA 83.09, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1
InChIKey: SRPGWLMHFSPQIT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.76, ALogP 2.66, HBA 4, HBD 1, PSA 71.78, QED 0.94
Compound (SMILES): O=C(Cc1ccccc1)Nn1cnc2ccccc21
InChIKey: LGOMVYVBROQGHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.29, ALogP 2.35, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1
InChIKey: UKNWKIBYNQFWHF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.38, ALogP 4.05, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1
InChIKey: DFGWEJLPRGNHTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.46, ALogP 1.91, HBA 6, HBD 1, PSA 90.17, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1cccnc1
InChIKey: DHFUDAITYRORMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.78, ALogP 3.77, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c2c1-c1ccc(OC)cc1
InChIKey: PUBRJFFEXZPMFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 485.57, ALogP 5.46, HBA 8, HBD 0, PSA 83.31, QED 0.31
Compound (SMILES): CC1=Nc2ccccc2NC(=O)C1Sc1nnc(C)s1
InChIKey: NEAFIYZWBHTRRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.4, ALogP 3.05, HBA 6, HBD 1, PSA 67.24, QED 0.93
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc(C)c4C)CC3)nc(C)n12
InChIKey: ZGTOAPWBUFWVIK-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.55, ALogP 2.93, HBA 7, HBD 0, PSA 72.08, QED 0.47
Compound (SMILES): COC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl
InChIKey: GNFHAMHITFBPIH-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 312.8, ALogP 4.48, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: FEDJIXSTQIHTPD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.36, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1ccccc1CSCc1ccc(C(=O)NCCCN2CCOCC2)o1
InChIKey: ISCJANRTOASRAH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 388.53, ALogP 3.47, HBA 5, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: YDAKUNWZLVAXSX-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 472.59, ALogP 3.84, HBA 6, HBD 1, PSA 85.05, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)o1
InChIKey: DQBVXOAQWXDVEZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.38, ALogP 4.32, HBA 8, HBD 0, PSA 74.33, QED 0.31
Compound (SMILES): COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IZHGAMBGCCUPSU-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 416.54, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): C=CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: UMDAVELRJYSHSP-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 284.31, ALogP 1.57, HBA 4, HBD 2, PSA 71.33, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5ccc(C)cc5)CC4)sc3n2)cc1
InChIKey: CAVNQAVRAOFFKB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.56, ALogP 4.63, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1
InChIKey: CMWWMQNKLYFPIE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.48, ALogP 2.36, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): COc1cc2ncnc(NCc3ccc(C)o3)c2cc1OC
InChIKey: XSRFKJNZJMYEFT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 3.16, HBA 6, HBD 1, PSA 69.41, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccco1
InChIKey: CWKHEECCFSLXIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.32, ALogP 2.98, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1cccnc1
InChIKey: NNFKSQCOCLHUGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.11, ALogP 3.24, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIKey: CMMLFWFZCBWKLI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.78, ALogP 2.05, HBA 5, HBD 0, PSA 62.47, QED 0.87
Compound (SMILES): CCOc1ccccc1C1SCC(=O)Nc2c1c(O)nn2C(CC)CC
InChIKey: KBNCACLVDAJWBN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.49, ALogP 4.12, HBA 6, HBD 2, PSA 76.38, QED 0.79
Compound (SMILES): Clc1cccc(Cl)c1C1N2CCCN12
InChIKey: MPYAFRMNCKUHHH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.11, ALogP 2.93, HBA 2, HBD 0, PSA 6.02, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: PECFOMDQSAZYEZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.44, ALogP 3.17, HBA 5, HBD 4, PSA 99.27, QED 0.54
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@@H]5O4
InChIKey: APSUXPSYBJVPPS-FICVEDQLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): Cc1cccc(C2NC(=O)c3ccccc3O2)c1
InChIKey: MVWHUWWTGTXJDZ-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 239.27, ALogP 2.82, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N3CCCC(C)C3)nc2n1
InChIKey: CSCSSZYPRLISEK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.43, ALogP 2.09, HBA 6, HBD 0, PSA 63.39, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIKey: HQBZPRVVNQIJQA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  8285 nM (pChEMBL 5.081999778747559)
Descriptors: MW 391.48, ALogP 2.58, HBA 7, HBD 3, PSA 113.08, QED 0.49
Compound (SMILES): COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1CSc1ccccn1
InChIKey: RFEAQPWTQOEEDR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.46, ALogP 2.82, HBA 6, HBD 0, PSA 79.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1C
InChIKey: YCDWMHBQBXKUHW-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.85, ALogP 5.46, HBA 4, HBD 2, PSA 103.33, QED 0.42
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccoc1C
InChIKey: DVHIFAALZCBCLV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 3.45, HBA 7, HBD 0, PSA 67.4, QED 0.56
Compound (SMILES): CCCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1
InChIKey: DLRHDVUKYNQEAB-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 358.48, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1
InChIKey: DEQICXGZEHFHGJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  5717.33 nM (pChEMBL 5.243000030517578)
Descriptors: MW 449.6, ALogP 3.65, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIKey: RQUVCQDNMLWFIF-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 433.54, ALogP 4.11, HBA 6, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nnn2C
InChIKey: YNYCCSJCBDJCKR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.29, ALogP 1.45, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCN1CCN(C(c2cccc(F)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: CUPGAHFQSSVMIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.5, ALogP 2.37, HBA 6, HBD 1, PSA 57.94, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(C)=O)CC3)C2)cc1
InChIKey: BFMUJDAAAGUKSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 2.17, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): COCCn1nnnc1SCC(=O)N1CCCCC1
InChIKey: QTMPDSSJPQEBQO-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 285.37, ALogP 0.42, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(O)cc1
InChIKey: UWAZOHPSNXWCDY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.31, ALogP 1.31, HBA 6, HBD 2, PSA 103.64, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CCCCCC2)C1
InChIKey: GSQYCSWGMHFSBV-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 396.45, ALogP 4.28, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCC1CCCO1
InChIKey: WOWAHJWLJOANHU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.51, ALogP 1.97, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12
InChIKey: WDLUWTZZMHKUCV-KKKXQOJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.66, ALogP 4.57, HBA 6, HBD 2, PSA 99.43, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SCCC(=O)Nc2ccccc2C)n1
InChIKey: JQAQJDPVIMPIHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: GSYKOSARJYUHES-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 356.36, ALogP 0.62, HBA 8, HBD 0, PSA 108.05, QED 0.79
Compound (SMILES): CCOc1ccc(NC2=NCCCS2)cc1
InChIKey: GUTMGLXKZQVYEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.34, ALogP 2.99, HBA 4, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): O=C1/C(=C\c2ccncc2)SC(=S)N1C1CCCCC1
InChIKey: JUAACAAMVYLDQS-JLHYYAGUSA-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 304.44, ALogP 3.62, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(Cl)c(Cl)c2)CS1
InChIKey: JJBFYJBFVBZYLJ-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 302.23, ALogP 3.8, HBA 4, HBD 1, PSA 36.75, QED 0.9
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\Nc1cccc(F)c1
InChIKey: HQKARJVZDDHEOF-VBKFSLOCSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 357.39, ALogP 3.09, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CC1Cn2c(nc3sc4c(c3c2=O)CC(C)(C)OC4)N1CCO
InChIKey: XRZIVJGHPNKFGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.43, ALogP 1.51, HBA 7, HBD 1, PSA 67.59, QED 0.9
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1
InChIKey: IAWKQLIPSWLIRH-UYRXBGFRSA-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 423.56, ALogP 4.04, HBA 5, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): O=C1N=C(Nc2ccc(O)cc2)S/C1=C\C=C\c1ccco1
InChIKey: FARBORZZVJAVDC-NQDFZQDQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.35, ALogP 3.62, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(Nc2ccccc2)nc2ccccc12
InChIKey: IEYFSOQQPNRUFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.45, ALogP 4.95, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(F)c(F)c2)nc1C
InChIKey: XADUCUKTEAKYHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.3, ALogP 3.18, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1
InChIKey: XBJQAOMWBPMIHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 3.42, HBA 3, HBD 0, PSA 43.1, QED 0.83
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)c(OC)c1
InChIKey: XWOXGIHKWKFTOZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.39, ALogP 2.61, HBA 7, HBD 1, PSA 87.61, QED 0.85
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C(N)=O)C(S)=N1
InChIKey: VYAIJMODADYJEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.48, ALogP 3.29, HBA 3, HBD 3, PSA 84.55, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)nc1)N1CCc2ccccc21
InChIKey: IEYULSYNOZOHOL-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 294.76, ALogP 2.49, HBA 3, HBD 0, PSA 50.27, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCC3CCN(C)CC3)c2c1
InChIKey: WQOHSXJVRIDHOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.66, HBA 6, HBD 1, PSA 67.08, QED 0.77
Compound (SMILES): CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIKey: FJELANPAKQKCRU-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 400.59, ALogP 4.07, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc2s1
InChIKey: PNQGGVLNWGBZDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.4, ALogP 3.56, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2coc3ccc(C(C)C)cc23)c1
InChIKey: LKVGOPGCLCFKRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 4.75, HBA 4, HBD 1, PSA 60.7, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2Br)n1
InChIKey: YMCKLXGKANMQBT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.22, ALogP 2.67, HBA 5, HBD 1, PSA 70.48, QED 0.89
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCO1
InChIKey: RWZRJWJDLSYVMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.25, ALogP 2.02, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)n2N)cc(OC)c1OC
InChIKey: RKYBKQZTIXJELW-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.34, ALogP 1.8, HBA 7, HBD 1, PSA 88.6, QED 0.74
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cccs1
InChIKey: WOMZQNMQIMFIOZ-SNAWJCMRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 225.27, ALogP 1.05, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)NCc1ccco1
InChIKey: ZCTFNNNNWKFMMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.37, ALogP 1.9, HBA 4, HBD 1, PSA 76.38, QED 0.85
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21
InChIKey: APFYFVOBIBCRIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.61, ALogP 5.24, HBA 5, HBD 0, PSA 59.38, QED 0.51