lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
InChIKey: AKNVPVLDNRMSGG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: FPSSHDGVWLFGKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CPBWXEOHSJYUEV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RAHHIAKSSQZMMH-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: YPNTWZPSZSYNCY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.35, ALogP 3.42, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIKey: FLJAMCIHLYTQCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: WHPLFFUAOTXPOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.33, ALogP 2.95, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIKey: QOLOIIDNXILJRE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  2462.64 nM (pChEMBL 5.609000205993652)
Descriptors: MW 299.36, ALogP 3.26, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIKey: UJHCYBGLPMMJDH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.38, ALogP 2.97, HBA 8, HBD 0, PSA 79.38, QED 0.66
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: ZEZGJKSEBRELAS-PEDHHIEDSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP -0.11, HBA 5, HBD 3, PSA 128.34, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccncc1)c1ccccc1
InChIKey: MODBYAQUXXEFRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.31, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: UNXUBXXLEVFSIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: PGDFFQTZZYUSBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: VLVDOLXNKMIANU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: PMYRDJAEGIUHCC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIKey: IBVNBVQKMBGFOA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.3, ALogP 1.83, HBA 8, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as complete loss of phospho-histamine H3 staining by immunofluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 602.07, ALogP 5.24, HBA 7, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: AKSIZPIFQAYJGF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as complete loss of phospho-histamine H3 staining by immunofluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.09, ALogP 5.72, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
InChIKey: UMBIWSCCNFMPBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: UDCJGRQIVMXPHK-UHFFFAOYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccc(C)c1
InChIKey: SSTIKFWFIXMNBF-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2Cl)c(OC)c1
InChIKey: NMEJQUCNDCJMAH-UHFFFAOYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SUOAUECDCKFNFH-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 329.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: IOBVCHJTLVPPBR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: MDQCNVBCJVMATA-UHFFFAOYSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CRFKBHQGYXHOEV-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: ZQMPNVTWOMDQPE-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1
InChIKey: FHUOFAYJBLCGPD-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: RVNSQVIUFZVNAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.44, ALogP 4.55, HBA 3, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1
InChIKey: GZUSBIRJZACWOS-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1Cl
InChIKey: HGNUYGVZNJEOIO-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 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: INXBGWGHPYAQQD-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SXAORSNYORNUEB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccc(NS(C)(=O)=O)c1
InChIKey: LTBKIRLSXQRIGY-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: OFZNZDGRLHCOSN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.36, ALogP 4.06, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: GDVPRLPOKFPOSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 445.88, ALogP 5.07, HBA 4, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1
InChIKey: KWVRZYCMJDHZQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.88, ALogP 4.3, HBA 3, HBD 2, PSA 65.2, QED 0.63
Compound (SMILES): Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: VDKGHNONPLKNFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 428.83, ALogP 4.04, HBA 4, HBD 1, PSA 70.99, QED 0.53
Compound (SMILES): O=C(O)c1cc(Cl)cc(Cl)c1O
InChIKey: CNJGWCQEGROXEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2OC)c(OC)c1
InChIKey: HGRFORDIPQUPFN-UHFFFAOYSA-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 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: QSTPWPYJTNLBLD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(C#N)c2)c(OC)c1
InChIKey: ZZEABKJZGWFGAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1
InChIKey: BWURKXKNKUNIAG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2CN(C)C)c(OC)c1
InChIKey: JHQFBDRCTRMFMN-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1ccccc1
InChIKey: XVTDCPBGCCPEBA-ZHACJKMWSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: IAZZGPMUNCIVOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 445.88, ALogP 5.02, HBA 4, HBD 0, PSA 60.14, QED 0.33
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccc(C)c2)c1
InChIKey: XNSSUOANLXBKER-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C)c1
InChIKey: OJPIODKKYIWLDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.38, ALogP 4.37, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2C)c(OC)c1
InChIKey: GAASFPWDJUNQGW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 4.08, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2CN(C)C)c1
InChIKey: MJUDQDHXCQONOA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c(OC)c1
InChIKey: BUGPDHRXVIQYQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 3.47, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: MKVJQAZEXGSAIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)COc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: LUDKZCXHZJRUAZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu form human PKCgamma in presence of plasma membrane lipid mimetic mixture
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.49, ALogP 3.33, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)CCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: LRHWSAFUUBKSML-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu form human PKCgamma in presence of plasma membrane lipid mimetic mixture
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.52, ALogP 3.72, HBA 6, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccc(OC)cc2OC)c1
InChIKey: UZGCYUZSEIMXRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccccc2OC)c1
InChIKey: BHYZIPMUNVXSEO-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1CN(C)C
InChIKey: GSHLEEBTZACNQS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.45, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: ZLQYZARNDOBIQY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 3.13, HBA 5, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1
InChIKey: QMZLJBCIMSMRLV-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)CCCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: XUTMONHBGYHWES-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu form human PKCgamma in presence of plasma membrane lipid mimetic mixture
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 462.54, ALogP 4.11, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: PGBOLFMQGRFIRL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu form human PKCgamma in presence of plasma membrane lipid mimetic mixture
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.46, ALogP 3.57, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: FELDCRBVROQMSD-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: HIOHBGJJRDWEKE-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.42, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(C(=O)N(C)C)cc1
InChIKey: WIJZCUJSSWASCM-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.43, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c(OC)c1
InChIKey: UQXZAESEVWTGOU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 4.8, HBA 6, HBD 1, PSA 80.06, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
InChIKey: VWPOSFSPZNDTMJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.41, ALogP 0.63, HBA 5, HBD 4, PSA 81.95, QED 0.64
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c1
InChIKey: JIAHIRQZKOQHBI-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.43, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIKey: AKJMINLXQHAFPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)c(OC)c1
InChIKey: SJXZKHCCAZRTKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 4.8, HBA 6, HBD 1, PSA 80.06, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4OC)c3c2)c1
InChIKey: KQSBBOFNNSUBDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(N(C)C)cc3)cc12
InChIKey: VLNJFWRQSQKQRQ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4OC)cc23)c(OC)c1
InChIKey: OSVZIASUYIZLLS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c(OC)c1
InChIKey: RPJOKHULJJNVQW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.55, ALogP 4.3, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c1
InChIKey: UHPNAZQXPRYSMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FMJRZOAMRUEUOG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 2.34, HBA 4, HBD 3, PSA 74.75, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RUQXKKVIBSBOED-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.46, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c(OC)c1
InChIKey: IALFGRACFUYULM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: UZMXTQWMTLSROV-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: AYQPDDHPUFPFIA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c1
InChIKey: XPZSKNGHSYTUML-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 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulatory activity against alpha7 nAChR in human IMR-32 cells assessed as potentiation of PNU-282987-induced Ca2+ efflux at by FLIPR assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: APJDQUGPCJRQRJ-LBPRGKRZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.38, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-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 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: QELDJEKNFOQJOY-ZDUSSCGKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor after 1 hr
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-GXGBFOEMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
InChIKey: GIZKAXHWLRYMLE-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: LADNPCFYVROVIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.83, HBA 7, HBD 2, PSA 100.09, QED 0.84
Compound (SMILES): CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: HLZVKJIKNRQXFG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.23, HBA 7, HBD 2, PSA 100.09, QED 0.86
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N
InChIKey: PCCGUZVUPBIHJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 0.41, HBA 7, HBD 3, PSA 102.89, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of APP in human leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: FOORCIAZMIWALX-JJIBRWJFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.64, HBA 5, HBD 0, PSA 36.66, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.31, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XCRBIEGWIQBOCM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: ZSKAWWGVJNHUOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)c(OC)c1
InChIKey: OSFGDKNWVPYGBC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: BGCGOPOCCSBTAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: BKHXRNGRGPVNKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1
InChIKey: PWSZCNDCXRAIBB-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43