lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: DFEBMJFUGNETAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 3.37, HBA 5, HBD 0, PSA 60.77, QED 0.63
Compound (SMILES): Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1
InChIKey: XFXRVRJYTCXEEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.62, ALogP 4.76, HBA 10, HBD 3, PSA 139.11, QED 0.31
Compound (SMILES): CCCCCc1c(C)nc(NCc2ccccc2)nc1O
InChIKey: ATJLZQVBVJXMDO-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 285.39, ALogP 3.84, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: RTLMOYXIHOTFIH-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 257.19, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3cccs3)nn12
InChIKey: SDJWAXRJYCULHD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.37, ALogP 2.92, HBA 6, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: BWMPDVPIZZJKPR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.89, ALogP 3.09, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)c1
InChIKey: LMIREQCMXHUNFH-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.8, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnc(S)n2C)c1
InChIKey: AGSMLYNSNAEUPT-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 205.29, ALogP 2.08, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1
InChIKey: IJCIXOKTKLBXFJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.53, ALogP 3.63, HBA 5, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)NC2CCCC2)c1
InChIKey: HDHCLVUUZQDQQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.11, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cn1-c1ccccc1F
InChIKey: ZOHMKAGOGCGMDE-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 417.51, ALogP 5.72, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCCCC2)cc1
InChIKey: NTFHALOPKOYXIS-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 461.4, ALogP 4.57, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3ccc(Br)cc3)ccc2o1
InChIKey: HEESUECCBGAOKG-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 346.18, ALogP 4.54, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)c1ccccn1
InChIKey: ICYXDVOXAQPLTG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.31, ALogP 3.43, HBA 5, HBD 0, PSA 89.48, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1
InChIKey: GKWRVFCTPGKYJC-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 367.49, ALogP 5.41, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1
InChIKey: YEFJXVWFBHEZQR-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 455.58, ALogP 3.9, HBA 7, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)cc1
InChIKey: WZYSCYAZEBEGQV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.54, ALogP 4.34, HBA 6, HBD 3, PSA 105.12, QED 0.56
Compound (SMILES): O=c1c(C/C=C/c2ccccc2)c(O)ccn1Cc1cccc(Cl)c1
InChIKey: GKJCLMZSRUKVRR-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.83, ALogP 4.51, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cccc1[N+](=O)[O-]
InChIKey: IHJAFDWRMDFCRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.4, ALogP 2.34, HBA 5, HBD 2, PSA 121.65, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-YMILTQATSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): CCCN1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12
InChIKey: OGBJHRHTBUKLCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 2.47, HBA 3, HBD 3, PSA 68.36, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: QPDPECOLLPELOP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.45, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): CCc1c(C)nc2nc(-c3ccccc3)nn2c1NCc1ccc(C)cc1
InChIKey: PWOLRPFKWGDUGY-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 357.46, ALogP 4.58, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
InChIKey: HAXBIWFMXWRORI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.33
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1
InChIKey: QBJZPVCWQZHEKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.47, ALogP 3.46, HBA 6, HBD 1, PSA 85.3, QED 0.69
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1
InChIKey: GNZRMQVCSNLUBM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.87, ALogP 0.98, HBA 7, HBD 0, PSA 85.38, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: RGDKGWDHSCWHIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 3.98, HBA 7, HBD 1, PSA 63.92, QED 0.57
Compound (SMILES): COC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIKey: KRXVQAYCFGTNKB-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 309.34, ALogP 1.07, HBA 5, HBD 0, PSA 80.75, QED 0.78
Compound (SMILES): CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1
InChIKey: VSMRBBRDFDTHJF-VAWYXSNFSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.61, ALogP 3.87, HBA 6, HBD 1, PSA 101.74, QED 0.65
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: SUVDTOPYLBFRLE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.35, ALogP 1.9, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIKey: JFWPGFITXYJGBA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.87, ALogP 2.71, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C
InChIKey: CRFLQCCJODMIHS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.48, ALogP 0.4, HBA 8, HBD 0, PSA 85.37, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIKey: VMPSOGVIMUYKTH-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.4, ALogP 4.67, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1cccnc1)Cc1ccco1
InChIKey: SCKDJBQVQXLHRG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.45, ALogP 4.6, HBA 3, HBD 1, PSA 41.63, QED 0.42
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
InChIKey: YPKUICDFIRFMSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 2.49, HBA 8, HBD 3, PSA 153.78, QED 0.39
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(O)cc3C)n2)s1
InChIKey: GAFFBJRAVSNRGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.44, ALogP 4.64, HBA 6, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1OC
InChIKey: ZBOAAICMUAAWKF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.91, ALogP 5.21, HBA 4, HBD 0, PSA 48, QED 0.5
Compound (SMILES): Cc1ncsc1CCSc1nc2ccccc2c(=O)n1C
InChIKey: XDAQJALAKNZBQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.44, ALogP 3.03, HBA 6, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): C[C@@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)C[C@H](C)O1
InChIKey: YISJTXHDGQQVAV-PHIMTYICSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 3, HBA 5, HBD 0, PSA 51.39, QED 0.87
Compound (SMILES): Cc1cc(C)cc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)c1
InChIKey: VEYUCHQNQJZKJL-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 389.89, ALogP 6.21, HBA 4, HBD 1, PSA 50.95, QED 0.44
Compound (SMILES): Cc1cc(C)cc(C(=N)c2ccccc2Cc2cccc3ccccc23)c1
InChIKey: CUEMLDZCDSJAFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.48, ALogP 6.46, HBA 1, HBD 1, PSA 23.85, QED 0.41
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: FIXPFWGSEGOUEM-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 475.59, ALogP 1.19, HBA 6, HBD 3, PSA 135.43, QED 0.47
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(Br)cc1Cl
InChIKey: JXPZTYGADJOYTJ-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 326.58, ALogP 4.14, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: ZNWRVCUMUHDEFG-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 292.38, ALogP 4.02, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCc1ccccc1
InChIKey: RXKCKKUYDBEQFO-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 363.22, ALogP 1.82, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): Cc1ccc2cc(C=O)c(N3CCOCC3)nc2c1C
InChIKey: UPZCCBWUJYNCGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.33, ALogP 2.5, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O
InChIKey: JCPBUTXEESHIKB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.51, ALogP 3.22, HBA 5, HBD 1, PSA 73.1, QED 0.55
Compound (SMILES): CSc1nn(Cc2cccc(C)c2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: PIKOEGLRXNEUKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 3.38, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): CC1C(=O)C(C)C(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: IVZWWWWEWLNVOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.38, ALogP 3.73, HBA 6, HBD 1, PSA 115.38, QED 0.65
Compound (SMILES): Oc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: MGLDBSICXJAWCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.17, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: JQUXVJHQRJLEFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.49, ALogP 4.9, HBA 9, HBD 0, PSA 97.96, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)cc1
InChIKey: XNPOHCNDXFGPDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.87, ALogP 3.8, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): CCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: UATDSMZEKIZHMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1sc2nc(-c3ccccc3)oc(=O)c2c1C
InChIKey: ATXBABRHIHRGAM-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 257.31, ALogP 3.53, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): COCC#Cc1ccc(C2NC(C(=O)O)CCC2C)cc1
InChIKey: FUMPXUDIKNTHDY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 2.2, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1
InChIKey: VINNOYKONZLTLX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.39, ALogP 2.52, HBA 3, HBD 1, PSA 39.06, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(O)c2)on1
InChIKey: WAUMXBYYCYJFAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C
InChIKey: MUIGNCQPGCGGGH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 3.98, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1
InChIKey: JNELKRYOLDODDJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.6, ALogP 2.67, HBA 6, HBD 1, PSA 109.85, QED 0.54
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1OCC
InChIKey: JITGLFMBEDAXOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.58, ALogP 3.04, HBA 9, HBD 2, PSA 130.41, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: ABVHQUARWOJYCM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.92, ALogP 4.03, HBA 5, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1
InChIKey: KYQQIGBTXMEVGK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.4, ALogP 3.25, HBA 6, HBD 1, PSA 68.87, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IGLSXMFSBCTSLH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.46, ALogP 2.36, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
InChIKey: OTPVLJJKRBOIJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.51, ALogP 3.37, HBA 6, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: MHKFSUVKILPXAD-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 307.38, ALogP 3.3, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(C)(=O)=O)n2)cc1
InChIKey: JZJVKNNCAUWHIL-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 364.43, ALogP 3.7, HBA 5, HBD 0, PSA 80.05, QED 0.71
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1
InChIKey: GSCIYKBLCRRSET-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.47, ALogP 2.57, HBA 6, HBD 2, PSA 110.16, QED 0.67
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2)c1cccc(C(F)(F)F)c1
InChIKey: QDTFYAMNGZUYLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.91, ALogP 6.97, HBA 3, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc2c1=O
InChIKey: KRJRSNYWTPYUPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 3.45, HBA 7, HBD 1, PSA 85.69, QED 0.46
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1
InChIKey: GDWDRDMFADNWJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.85, ALogP 5.1, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3n2CC(C)C)cc1
InChIKey: CPQPTGQKFJMZGD-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 294.4, ALogP 4.58, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Cc1nnc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: WQZGWZDCCDBDIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.36, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cccc(-c2noc(CNC(=O)c3ccoc3C)n2)c1
InChIKey: SKTKZBMFWPBGBC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.31, ALogP 2.88, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccccc2)Cc2cccs2)c(C)c1
InChIKey: JRUCTBFTKDMESM-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 366.56, ALogP 5.98, HBA 2, HBD 1, PSA 15.6, QED 0.33
Compound (SMILES): NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QTRJLZGFEYZVAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.77, ALogP 2.59, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): COc1cccc(OC)c1CN1CCCC(C(=O)c2ccccc2SC)C1
InChIKey: VUPZYWWTUXURLT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.53, ALogP 4.52, HBA 5, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1
InChIKey: BFRAVWQAGOKNOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.4, ALogP 1.49, HBA 6, HBD 0, PSA 72.39, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIKey: FYSIDAKRJLWCQF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.28, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCn2cccc2)cc1C
InChIKey: LVVGKPGKLWGIFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.32, ALogP 3.13, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): CCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIKey: WPZBHHXOOHTWSU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.34, ALogP 1.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIKey: WWIISNQHOLAVGS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.37, ALogP 4.3, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnc(S)o3)cc2)cc1OC
InChIKey: LWNMIJQLEILPBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.39, ALogP 3.29, HBA 7, HBD 2, PSA 86.48, QED 0.68
Compound (SMILES): c1cc(CNC2=NCCCCC2)ccn1
InChIKey: YRQLVMQRQVGBPD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.29, ALogP 2.14, HBA 3, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): CC1=NN(C(=O)c2ccccc2C)C(O)(c2ccc(Cl)cc2)C1
InChIKey: UACMOMUELXZGGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.8, ALogP 3.72, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): COc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1OC
InChIKey: AGWFFSPVEOCYMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.34, HBA 8, HBD 1, PSA 86.46, QED 0.57
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1Cl
InChIKey: KFZXVMNBUMVKLN-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 184.67, ALogP 3.48, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCn2ccnc2C)c1.O=C(O)C(=O)O
InChIKey: DAXBZWFCALVSPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.39, ALogP 4.09, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): C[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: DTJHNFZEMDYJDS-KBXCAEBGSA-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 347.41, ALogP 1.82, HBA 5, HBD 1, PSA 68.23, QED 0.88
Compound (SMILES): COc1ccccc1CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: MIMVFODCGPXUGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.52, ALogP 2.98, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1
InChIKey: RFWNAIHPSFALJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3Cl)C2SC1
InChIKey: HIWQXSOSGUJLGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.79, ALogP 0.45, HBA 6, HBD 2, PSA 104.53, QED 0.76