lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIKey: MCPRVPLMGZYXJU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 485.41, ALogP 1.88, HBA 7, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(F)c4)n3)cc2nn1C
InChIKey: ZZOSNJKKAQFXHV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.41, ALogP 4.32, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Br)c4)n3)cc2nn1C
InChIKey: YKUAGRKABCIADY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.32, ALogP 4.95, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Cl)c4)n3)cc2nn1C
InChIKey: IRVVZUMYOPGENV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.87, ALogP 4.84, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: SNXQWFNOQWGART-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.45, ALogP 4.19, HBA 7, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: NMYRSMPXUDBLQZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: VQQRGHOPEJXFCR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.48, ALogP 4.8, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: DISLDMQHUYBNGL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 390.52, ALogP 4.91, HBA 7, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C
InChIKey: ODPHGTPEDUIRRB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.42, ALogP 5.08, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(F)c2)n1
InChIKey: SMJHQKWSZLGTFB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 348.39, ALogP 4.01, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: IOTXFNLXIBJALS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.84, ALogP 4.53, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: AFUBCLLWIWQXNA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.42, ALogP 3.88, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: TVLKSGDRIZGJII-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.39, ALogP 4.77, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: UMSWUMVMJPEGIQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: CATBPPVPKNCSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 86640 nM (pChEMBL 4.059999942779541)
Descriptors: MW 549.51, ALogP 5.39, HBA 6, HBD 2, PSA 107.08, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: ZNQQZUUKRGTNAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 18510 nM (pChEMBL 4.730000019073486)
Descriptors: MW 565.1, ALogP 3.92, HBA 8, HBD 2, PSA 141.22, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: VAZKLGCAGCMUAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 599.54, ALogP 4.58, HBA 8, HBD 2, PSA 141.22, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3Br)nc3ccccc32)c1
InChIKey: NCPGIBZMQZDIAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.47, ALogP 5.38, HBA 6, HBD 1, PSA 81.06, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3Br)nc3ccc(Cl)cc32)c1
InChIKey: LFWARFUXPAWYNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 564.91, ALogP 6.04, HBA 6, HBD 1, PSA 81.06, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc32)c1
InChIKey: WQDFNETVJATCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.53, ALogP 5.34, HBA 6, HBD 1, PSA 90.06, QED 0.24
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc32)c1
InChIKey: DTTNFSKBYCHCDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.57, ALogP 4.53, HBA 8, HBD 1, PSA 124.2, QED 0.23
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccc(Cl)cc32)c1
InChIKey: CEGNKESJOBODAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 37040 nM (pChEMBL 4.429999828338623)
Descriptors: MW 531.02, ALogP 5.18, HBA 8, HBD 1, PSA 124.2, QED 0.2
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccccc32)c1
InChIKey: HYZMRQWUALUFKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.05, ALogP 5.58, HBA 6, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: CULMSMFUOYSBAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 46410 nM (pChEMBL 4.329999923706055)
Descriptors: MW 534.49, ALogP 6.24, HBA 6, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2Cc2cc(C)cc(C)c2)c(Cl)c1
InChIKey: GKKTTWJLYQNEMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 494.02, ALogP 5.87, HBA 6, HBD 1, PSA 73.22, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccc(Cl)cc3n2S(=O)(=O)c2cc(C)cc(C)c2)c(Cl)c1
InChIKey: QGRSBMXFQICGKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 37560 nM (pChEMBL 4.420000076293945)
Descriptors: MW 578.5, ALogP 5.71, HBA 8, HBD 1, PSA 107.36, QED 0.22
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: JZKDPYHSJNPBKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 514.07, ALogP 5.49, HBA 6, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: BUULHRKOOHRZAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 70550 nM (pChEMBL 4.150000095367432)
Descriptors: MW 548.52, ALogP 6.14, HBA 6, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: BOCNZXJKCDIOIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.11, ALogP 4.68, HBA 8, HBD 1, PSA 115.2, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: YYXOELFRCHWRQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.56, ALogP 5.33, HBA 8, HBD 1, PSA 115.2, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: SDQKLBPHPGAXDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 515.06, ALogP 4.73, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): Cc1cc(C)cc(Cn2c(=S)[nH]c3ccccc32)c1
InChIKey: YHCNXUIMCPJIRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 27240 nM (pChEMBL 4.570000171661377)
Descriptors: MW 268.38, ALogP 4.36, HBA 2, HBD 1, PSA 20.72, QED 0.68
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=S)[nH]c3ccccc32)c1
InChIKey: MGIYKUBFKLASTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 318.42, ALogP 3.55, HBA 4, HBD 1, PSA 54.86, QED 0.74
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)c1
InChIKey: RDMFJZTVFFQPHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 352.87, ALogP 4.21, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc32)c1
InChIKey: NQTWIEDWIXCQSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 42130 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.98, ALogP 6.09, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc32)c1
InChIKey: AOTDOKVFYDPWDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 51930 nM (pChEMBL 4.289999961853027)
Descriptors: MW 486.02, ALogP 5.27, HBA 6, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3Cl)nc3ccc(Cl)cc32)c1
InChIKey: RAFKHPCBYMRCCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 520.46, ALogP 5.93, HBA 6, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccccc3Br)nc3ccccc32)c1
InChIKey: UYUWYXBYHNTZBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using dTTP as substrate after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 480.43, ALogP 6.19, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-KHZSEGOJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4364 nM (pChEMBL 5.360000133514404)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): N#C/C(=C/c1cccc(Br)n1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2cccc(Br)n2)c1
InChIKey: OTSJSSHNIUCAGH-YZLQMOBTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of human recombinant N-terminal His6-Smt3-fusion-tagged Usp9x catalytic domain expressed in Escherichia coli using Ub-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 606.28, ALogP 4.45, HBA 6, HBD 2, PSA 131.56, QED 0.22
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cnnn3)ccc2O1
InChIKey: ONKGJWWUPAVTGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 250.24, ALogP 0.36, HBA 7, HBD 0, PSA 86.97, QED 0.68
Compound (SMILES): Cc1nnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NIWMAOJUCNCATB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 264.27, ALogP 0.66, HBA 7, HBD 0, PSA 86.97, QED 0.7
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1
InChIKey: JTEXTXISPSGJGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 326.34, ALogP 2.02, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GVYPZNRMXFBYJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1cccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: WGNXLAALLKSXRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: RFXJWUVNMUCXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.36, ALogP 2.03, HBA 8, HBD 0, PSA 96.2, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: SRBAUVSQNXCPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 394.33, ALogP 3.04, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc(Br)c3)ccc2O1
InChIKey: KEPVBTQKDLFTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 405.23, ALogP 2.78, HBA 7, HBD 0, PSA 86.97, QED 0.61
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)cc3)ccc2O1
InChIKey: RKSHOEXQCPYLMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 360.78, ALogP 2.68, HBA 7, HBD 0, PSA 86.97, QED 0.65
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(F)c(Cl)c3)ccc2O1
InChIKey: RGPOASFPAYLZKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 378.77, ALogP 2.81, HBA 7, HBD 0, PSA 86.97, QED 0.64
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: UNJKFQIAKWNWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 395.23, ALogP 3.33, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc4ccccc34)ccc2O1
InChIKey: LLJWVCYDXOYUQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): CC(C)=NNc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WVNNKWMXNNPTIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.77, ALogP 4.27, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CCCCc1cc(C(C)=O)c(OCc2ccccc2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: YROAGCFZORTTTL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 478.64, ALogP 6.24, HBA 6, HBD 1, PSA 89.99, QED 0.21
Compound (SMILES): CCc1cc(C(C)=O)c(OC)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: RVXDUXORLKUCFS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.49, ALogP 3.89, HBA 6, HBD 1, PSA 89.99, QED 0.47
Compound (SMILES): CCc1cc(C(C)=O)c(OCc2ccccc2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: OPTGPBHEIUSLTH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.58, ALogP 5.46, HBA 6, HBD 1, PSA 89.99, QED 0.27
Compound (SMILES): CCc1cc(C(C)=O)c(OCc2cccc(C)c2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: MMKWLVJQAHTEDK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.61, ALogP 5.77, HBA 6, HBD 1, PSA 89.99, QED 0.26
Compound (SMILES): CCc1cc(C(C)=O)c(OC(C)c2ccccc2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: WKKFKESXILUOQJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.61, ALogP 6.02, HBA 6, HBD 1, PSA 89.99, QED 0.25
Compound (SMILES): CCc1cc(C(C)=O)c(OC2CCCC2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: ISCRGQRWVPPFCE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.58, ALogP 5.2, HBA 6, HBD 1, PSA 89.99, QED 0.37
Compound (SMILES): CCc1cc(C(C)=O)c(OCC2CCCCC2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: KZSKGDDIYUBDAO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.63, ALogP 5.84, HBA 6, HBD 1, PSA 89.99, QED 0.3
Compound (SMILES): CCC(=O)c1cc(CC)c(OCCCCCC(C)(C)c2nnn[nH]2)cc1O
InChIKey: MEQUUKJBPBMVIS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.49, ALogP 3.98, HBA 6, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): CCc1cc(C(=O)C(C)C)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: NEMBGFNBPCEMHS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.51, ALogP 4.22, HBA 6, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): CCCCC(=O)c1cc(CC)c(OCCCCCC(C)(C)c2nnn[nH]2)cc1O
InChIKey: VIXYDHSEHAOHHX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 402.54, ALogP 4.76, HBA 6, HBD 2, PSA 100.99, QED 0.37
Compound (SMILES): CCCCCCC(=O)c1cc(CC)c(OCCCCCC(C)(C)c2nnn[nH]2)cc1O
InChIKey: JLKQYZRLKFICDS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 430.59, ALogP 5.54, HBA 6, HBD 2, PSA 100.99, QED 0.28
Compound (SMILES): CCc1cc(C(=O)c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: SZWDOUFCFLUFOJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.53, ALogP 4.62, HBA 6, HBD 2, PSA 100.99, QED 0.35
Compound (SMILES): CCCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: IHQNGNQNSZFOFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.49, ALogP 3.98, HBA 6, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): CC(=O)c1cc(CC(C)C)c(OCCCCCC(C)(C)c2nnn[nH]2)cc1O
InChIKey: GPJUAPLPAJADAW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.51, ALogP 4.22, HBA 6, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): CCCCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: QFMHVUYDJYGDOI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.51, ALogP 4.37, HBA 6, HBD 2, PSA 100.99, QED 0.41
Compound (SMILES): CCCCCCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: HRTLBZVGTHASTK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.57, ALogP 5.15, HBA 6, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): CCc1cc(CC)c(OCc2ccccc2)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: KXSHTYQXVKAGKS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.6, ALogP 5.82, HBA 5, HBD 1, PSA 72.92, QED 0.34
Compound (SMILES): CCCCc1cc(CC)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: GENMASFTMJUCRL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.53, ALogP 4.73, HBA 5, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: RXEQCUCTYQMCHP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 183.6, ALogP 0.6, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N)nc2n1
InChIKey: WEEOGHYWTLXMOS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 211.66, ALogP 1.64, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: LMHIMDSMKUKVGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 239.71, ALogP 2.11, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: FRQJCYKNYRQSMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.73, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: CDVCEFBBSPIYLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.71, ALogP 2.27, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: WYSVCKWYYYLGNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.7, ALogP 2.41, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: SUCPDABGOHLZRU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.71, ALogP 3.29, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C)nc3n2)cc1
InChIKey: PYUAPSQTISPWRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.74, ALogP 2.58, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: BVHMCXNZSIPWQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.76, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: LQJITLWNERWBOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 333.75, ALogP 3.45, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: UKZISQOLWHKIAT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.76, ALogP 4.33, HBA 5, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C(C)C)nc3n2)cc1
InChIKey: GYLQECNSLIJWMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.79, ALogP 3.62, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: OKVHJSIAWVMLFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 343.82, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: NAXWFMLBRMYPFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.81, ALogP 3.92, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: DRNOMGVIDWIDSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.82, ALogP 4.8, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2)cc1
InChIKey: AWUMJKVEYLHXEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.85, ALogP 4.09, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccccc1
InChIKey: UUXZHJLNPFFZJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.83, ALogP 3.97, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(F)cc1
InChIKey: BGZVPALPZNCIET-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.83, ALogP 4.11, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(C(F)(F)F)cc1
InChIKey: DBUNUXPUIDFPEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.83, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2)cc1
InChIKey: RXHSAYJYEIARQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.86, ALogP 4.28, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: USMJUPVFZQJKFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 391.82, ALogP 3.5, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: OYLWRVXTMMKXNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.87, ALogP 4.55, HBA 6, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: WMSDTOVBIPFBNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.93, ALogP 5.01, HBA 6, HBD 0, PSA 80.98, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: JETGKJKURYOTHK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.98, QED 0.25
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: LTVNDZZYQPCVNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.74, ALogP 2.2, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: SAPBOGWWNLGWQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.79, ALogP 3.24, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: GVLDWQRMURUXOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.85, ALogP 3.71, HBA 5, HBD 1, PSA 72.7, QED 0.72