lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: AZSBIKCVHBXTLW-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.91, ALogP 4.23, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1
InChIKey: RSKDNGOGPUOHMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.69, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: TVUZQTCBEDNSIC-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 308.45, ALogP 1.93, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIKey: CUAMOYSFHBVWRB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): COc1ccccc1-c1nnc(NC(C)=O)s1
InChIKey: OUNURTKDWRFINH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO
InChIKey: BJMMIBRPMVVPHK-JQWIXIFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.31, ALogP 0.52, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: DXPFGKPJCBOMGO-SXGWCWSVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.47, ALogP 2.56, HBA 8, HBD 1, PSA 137.2, QED 0.4
Compound (SMILES): CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1
InChIKey: OKMJJJISENEROA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.39, ALogP 3.01, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCOc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1
InChIKey: DAOJZHNNAVZHBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 5.08, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): C[C@@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-BQIXHFABSA-L
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): COc1ccc(C2CC3=Nc4ncnn4C(c4ccccc4C)C3=C(O)C2)c(OC)c1
InChIKey: WJMJNNQUNMHWHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.48, ALogP 4.67, HBA 7, HBD 1, PSA 81.76, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2
InChIKey: XKJHWGYQEGZTMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 3.04, HBA 6, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O
InChIKey: FUZIWPKANNHWFY-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 434.57, ALogP 3.15, HBA 8, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIKey: JASVJCHFNVRDID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.44, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1
InChIKey: XZQXLMOGBXORHQ-MJGOQNOKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human his-tagged 15-LOX-2 expressed in Escherichia coli BL21 DE3 pLysS cells using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition measured after 20 to 100 secs by spectrophotometric analysis relative to control
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.38, ALogP 1.81, HBA 7, HBD 1, PSA 115.52, QED 0.53
Compound (SMILES): CCN=C(S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: SDRMXXPTIFDXFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.45, ALogP 3.43, HBA 5, HBD 3, PSA 75.09, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: WJQVUVPLOIOXNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.26, ALogP 6.33, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1
InChIKey: CCVFWLDQHFEFDW-VBKFSLOCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.39, ALogP 4.7, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: HQMLWERCNASPRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.42, ALogP 1.95, HBA 7, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): Cc1cccc(C)c1N=Nc1c(C)cc(O)cc1C
InChIKey: SWHNYDMLYMUMPA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.33, ALogP 5.04, HBA 3, HBD 1, PSA 44.95, QED 0.75
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: MNPQISXNUBUTRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.78, ALogP 3.06, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: URTIUFLCVLTOTA-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): Cl.Cl.NCCNc1cccc2ccccc12
InChIKey: MZNYWPRCVDMOJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: PXBYIDYINAGACW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.52, ALogP 4.85, HBA 7, HBD 1, PSA 80.05, QED 0.43
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)CC)n1
InChIKey: HRCQXPSJLUDQES-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 242.31, ALogP 0.31, HBA 6, HBD 2, PSA 84.73, QED 0.74
Compound (SMILES): O=C(CSc1cccc2cccnc12)NCc1ccco1
InChIKey: MOWMDEYTYWLEGU-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 298.37, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: IPZJMNOCGXFENG-SDNWHVSQSA-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 469.42, ALogP 5.39, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1
InChIKey: XZNIHWUEFYUQCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GRIYVFOFYSFSLN-RIBPFEIKSA-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 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: JBFQKYANYGPRJY-NYYWCZLTSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)o2)n1
InChIKey: PAMNLUBNSYXANP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 3.13, HBA 8, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C
InChIKey: LFHLBTPPLHEZBM-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.17, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(O)nc2cc1C
InChIKey: WAEZNYVVLQVLGP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.55, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.41
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1
InChIKey: SZUSEKXWOXTNQR-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 365.5, ALogP 5.3, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIKey: HCVOMYUMZYAHRX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.57, ALogP 4.05, HBA 8, HBD 1, PSA 132.51, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
InChIKey: YAZDNYWWTMWVFY-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 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)C(c2cccc(Oc3ccccc3)c2)NC(S)=N1
InChIKey: DCPJOTJWFRACTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.46, ALogP 4.25, HBA 5, HBD 2, PSA 59.92, QED 0.61
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIKey: QPBPBGAZDUHFBN-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 530.76, ALogP 5.32, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): Cc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl
InChIKey: YWPSUUPMWGSKRC-MSJCDIPASA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.37, ALogP 1.42, HBA 6, HBD 3, PSA 87.74, QED 0.63
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIKey: KQPIFLSXABRUQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-INIZCTEOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: BUUPDGYQVJBVPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: MFCLTVZDMMUTID-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIKey: VKSFAFPCPKCRHR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.35, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: GASDPMPZCJJZIN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 312.36, ALogP 4.91, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): COc1ccccc1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: GFBUKFKZHZJOQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-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 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: WDIIFPDCOWEMHA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.53, ALogP 3.24, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): CC(=O)O.c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21
InChIKey: PEYBMXTYDKHNAZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.41, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)OCCOc1ccccc1
InChIKey: UQBMHYREWDMIHR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.29, ALogP 3.31, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1c(Cl)cccc1Cl
InChIKey: FVHTYYYQIWSZCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.24, ALogP 4.97, HBA 5, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3nc2O)cc1
InChIKey: TZGPFLLRKISVOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cccs1
InChIKey: GASCYZSPDFKMTM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-VULZFCBJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21
InChIKey: JNCIAHUGNMSHOQ-YPKPFQOOSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Oc2ccccc2)c1
InChIKey: JYLOVBIKEYPSER-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.31, ALogP 2.87, HBA 6, HBD 1, PSA 90.93, QED 0.87
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1
InChIKey: YXIUASJWPWREKH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 416.3, ALogP 5.44, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1
InChIKey: YVQNBLWACFSIFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): COc1ccc([C@@H](C)c2cc3c(cc2O)OCO3)cc1
InChIKey: QMDPKFZRXHOXTD-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: UNHAAJJVEZHHIF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.5, ALogP 4.09, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12
InChIKey: WFJBXBKHSXDGIH-OUKQBFOZSA-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 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.41
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1
InChIKey: YSBIZTXPVGEISV-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 259.33, ALogP 3.16, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): c1cncc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ZUOLBTXPELTJQQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9590.51 nM (pChEMBL 5.019999980926514)
Descriptors: MW 247.3, ALogP 3.77, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1CCOCC1
InChIKey: WAMSNMCYMQEZLN-HWKANZROSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.54, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: PCSKWRHNPYKODH-MDZDMXLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 3.58, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c1
InChIKey: ILFUDAZPZDPUMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.58, ALogP 4.69, HBA 7, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VDHAPQOXKYQZDW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.45, ALogP 2.36, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: MDYSDJUCIHVMDB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): N#CCCSC(=S)[C@H]1CCCC1=N
InChIKey: BXYQFEVQIURBAI-ZETCQYMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 212.34, ALogP 2.78, HBA 4, HBD 1, PSA 47.64, QED 0.58
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]1
InChIKey: ZEVODMSURGSTIP-SFQUDFHCSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 301.35, ALogP 3.97, HBA 2, HBD 1, PSA 48.46, QED 0.72
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cn1
InChIKey: ZMNNUUYGMZMMSG-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
InChIKey: HPXUNEGPCPQBQY-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1
InChIKey: ZKQOZTBWXJHDGE-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 463.49, ALogP 3.98, HBA 7, HBD 0, PSA 75.36, QED 0.4
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: DLRZGSIKPNPVKI-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 420.89, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: NUHYDDPXXCBNHT-LTGZKZEYSA-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 339.44, ALogP 5.17, HBA 3, HBD 0, PSA 39.92, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: ZMJOYIIKIYPLTJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1
InChIKey: REABKVXDQCTQIX-VWLOTQADSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CCLCKBHJLKPYHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.88, ALogP 2.62, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1
InChIKey: OGGQNYWGOZRBAW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.89, ALogP 3.85, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: AFNLHDFMTIEZTB-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(O)CC(C)(C)CC2=N1
InChIKey: ODLYTPDXYHNVMT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.48, ALogP 4.13, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1
InChIKey: XQKSVQJRTYCIKN-CSKARUKUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.52, ALogP 4.1, HBA 6, HBD 0, PSA 60.89, QED 0.57
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1OC
InChIKey: FOXNLHOBRSPHSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.92, ALogP 5.03, HBA 6, HBD 1, PSA 60.68, QED 0.45
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1
InChIKey: UULJYRGUMUVTHQ-JVHYXRFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 3.75, HBA 3, HBD 1, PSA 69.97, QED 0.87
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)C(C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-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 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: VQJOWEVCMNYOEK-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): O=C(O)C1Nc2c(C(F)(F)F)ccc(Cl)c2C2C=CCC12
InChIKey: ANQJNJFYWVQYNR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.69, ALogP 3.9, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-DLFUNHFGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCCCC2)cc1
InChIKey: RVXBQNAIAHECGJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)c1
InChIKey: QMUWFKKFMKRKLI-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.46, ALogP 3.65, HBA 8, HBD 1, PSA 105.72, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: JJDNRKHILPYOIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CC=C)c2C)CS1
InChIKey: GPIZMQWWXHGSLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.42, ALogP 2.87, HBA 5, HBD 1, PSA 41.68, QED 0.85
Compound (SMILES): O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(OC(F)F)cc1.[Br-]
InChIKey: SOASBELXXYVTQX-UHFFFAOYSA-M
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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.3, ALogP 3.81, HBA 3, HBD 0, PSA 35.11, QED 0.38