lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-CQSZACIVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin) using [3H]-cGMP as substrate after 30 mins by microbeta counting method
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: FHBANDDJQJAZOQ-CQSZACIVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.46, ALogP 2.3, HBA 7, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: USSSANRHRXBTLY-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: KGVCOYMLGBNCDW-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 5.27, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: NVOWNIGGPNJGNW-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Clc1c2ccccc2nc2ccccc12
InChIKey: BPXINCHFOLVVSG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 213.67, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIKey: PEMLUSSWDFVTHU-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: PTLRJNRRUGVPRK-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.88, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NRAODVLMMWJCCA-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 5.17, HBA 2, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in HEK cells by Qpatch method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: VLDHVXBVOGCJAR-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: YEVHVFSOXUYCOT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccccc12
InChIKey: HSCRHSNGDUAFBE-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: MLWYWGHZOHABMH-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc2c1
InChIKey: STZQGKJXRVFJDJ-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1
InChIKey: YRSRVRMUNDNIIH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.44, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(F)ccc2o1
InChIKey: NQINNTGTVUJDLU-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.44, ALogP 3.4, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(F)cc12
InChIKey: YTCKDPPOQBIMBR-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(F)cccc12
InChIKey: FZKCWERKKAIZGP-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)c(C)c2c1
InChIKey: GLDKDAVDPFANSF-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.5, ALogP 3.88, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: MQPOCGSNWJOACW-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(Cl)cccc12
InChIKey: TTYPEICBBIVUBR-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: OIRQDWMLNIFQQH-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.92, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)cc(Br)c2o1
InChIKey: MFHBGUOACJIVFG-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.79, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: GJGCMSZTXVMITL-RPLLCQBOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIKey: RHEXLHIHPNHWGB-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-NQIIRXRSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIKey: SELHMJJKAWZPBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: ULFUJLFTRWWLPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: UXNDYTBILLMXOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.54, ALogP 5.61, HBA 4, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SCC(=O)N1c1ccccc1
InChIKey: ZVSRDAJEMDFAEZ-SKEWSFOLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccccc2)C1=O
InChIKey: HHWCSSUMRGPJBL-XYKDRVBHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 4.36, HBA 5, HBD 0, PSA 54.26, QED 0.56
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1c1ccccc1
InChIKey: RRXTULKMGZYRRL-ZVGWPXEBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 4.6, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(CNC(=N)N)c2)cc1
InChIKey: IJMFAQGRFMHTGK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ E185A mutant expressed in Escherichia coli BL21 (DE3) at 25 degC by fluorescence anisotropy assay
Measurement: Kd = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 281.4, ALogP 3.63, HBA 1, HBD 3, PSA 61.9, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIKey: ZZOKRSQSLSCEAE-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 690.84, ALogP 8.67, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 expressed in baculovirus-infected insect cells using fluorogeinc substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(CC1S/C(=N\N=C\c2ccccc2O)N=C1O)Nc1cccc(C(F)(F)F)c1
InChIKey: OBVIGUGYWMTZGZ-AUEPDCJTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.42, ALogP 4.2, HBA 5, HBD 3, PSA 106.64, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(NCCO)c2cccnc2c1O
InChIKey: HJESHVHCQSBGRH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.36, ALogP 1.81, HBA 6, HBD 4, PSA 107.37, QED 0.54
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
InChIKey: QHPVWTJTATVJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: CRDPGPNGVQWYOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in LHD1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.47, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as inhibition of quinpirol-induced mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in LHD1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O
InChIKey: TXWKURAYBKFASG-HQJKSCAWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 2.78, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1C
InChIKey: UVMDTZKLBQSJGV-BMIVQLKMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 3.03, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1c(C)nc2ccccc21)c1cccc(F)c1
InChIKey: QGBXSUVTQOBSQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.63, ALogP 6.02, HBA 4, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccc2ccccc21)c1cccc(F)c1
InChIKey: SKKKGQUKKUZJRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.61, ALogP 6.31, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: SPSSOXNPEUCMPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cscn1)c1cccc(F)c1
InChIKey: RJMFNCWCWHLUKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1ccncc1)c1cccc(F)c1
InChIKey: IMNXDWVLNJJERQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.57, ALogP 5.3, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1
InChIKey: GJJOEFRKCTWCTH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.61, ALogP 6.38, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: FMROPZMGAOICAF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.58, ALogP 5.57, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc2)CC1
InChIKey: NWQCXJCLHVAEPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 94314 nM (pChEMBL 4.03000020980835)
Descriptors: MW 414.49, ALogP 1.65, HBA 5, HBD 2, PSA 98.82, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SYCGHNBIJWGJIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 18820 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.46, ALogP 1.7, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2N1
InChIKey: YCOCADXVPASJAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.43, ALogP 1.4, HBA 5, HBD 2, PSA 89.95, QED 0.85
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: RWLFRGGGNLMHEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 3260.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 382.45, ALogP 1.56, HBA 5, HBD 1, PSA 93.51, QED 0.87
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: XWMLTTOAYSGFCX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.43, ALogP 4.28, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(O)cc1
InChIKey: DWVKNBPHGUTQCN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 427.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(O)c1
InChIKey: FHQZNKXZVHFZLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccccc1O
InChIKey: PBWDFIOEUOQKKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(O)cc1
InChIKey: VCCAJGFVUCFGSD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 383.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 246.3, ALogP 2.4, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
InChIKey: VFGPUBDBBUDHRZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 338.4, ALogP 3.72, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: LDYCDYVYRFNQEB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 752.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)n[nH]1
InChIKey: GNDNZRZDAMEHRN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAchR by patch clamp assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 2.82, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=C(Nc1cc(Br)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GFPGWHOCRYTVLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KIHCZOJSOYPCCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: GHKVVMMWZMIMDK-UDZSBARMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using H-Glu-Gly-Arg-pNA as substrate after 1 hr in presence of casein and mouse serum albumin
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1903.17
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: ZCUUBSJCFFWOOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: JJIWTVPITVCQSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HAZVONJAIHMOQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CHCLWGWWJCQQCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): CCCN(C1CCN(Cc2c(OC)cccc2OC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: MIIPDAAENRAYGU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 4 mM of potassium
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 500.58, ALogP 4.79, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: YVSHQGAIDXNKCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 548.58, ALogP 3.71, HBA 5, HBD 0, PSA 91.83, QED 0.41
Compound (SMILES): Cn1cc2c(nc(NC(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MKTDHKFRAQCBTM-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 cell membrane
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.46, ALogP 4.47, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(N3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQEOLUMOWCIBAE-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 cell membrane
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.36, ALogP 2.26, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN1CCN(c2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OAXDFZDZMBSVTG-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 cell membrane
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1cc2c(nc(N3CCOCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SQYPGOJZSPMZTP-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 cell membrane
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CC(O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UNGUJUIOUVNWBB-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 cell membrane
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 313.32, ALogP 1.06, HBA 9, HBD 2, PSA 106.3, QED 0.58
Compound (SMILES): CCC(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FFRSWFJBGXXDHU-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 cell membrane
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.35, ALogP 1.45, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(CO)CO)n3nc(-c4ccco4)nc23)n1
InChIKey: OALFBQHHIKAYEV-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 cell membrane
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.32, ALogP 0.04, HBA 10, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRMFJBXAOFMDMO-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 cell membrane
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.35, ALogP 1.46, HBA 9, HBD 2, PSA 106.3, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: FVPYUNFMVTYLDX-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 cell membrane
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.38, ALogP 1.85, HBA 9, HBD 2, PSA 106.3, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ALQICOJQDRHPNA-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 cell membrane
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.4, ALogP 2.24, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CONc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: CQWRQINOVNKCQT-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 cell membrane
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 285.27, ALogP 1.24, HBA 9, HBD 1, PSA 95.3, QED 0.57
Compound (SMILES): COCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: TVZYBCDIIKGBLI-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 cell membrane
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.32, ALogP 1.33, HBA 9, HBD 1, PSA 95.3, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCOc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WXPASSFLHJVUDM-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 cell membrane
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.39, ALogP 2.76, HBA 9, HBD 1, PSA 95.3, QED 0.46
Compound (SMILES): CN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BPVBTVZJKPLWTG-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 cell membrane
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 283.3, ALogP 1.34, HBA 8, HBD 0, PSA 77.28, QED 0.55
Compound (SMILES): CCCCN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AXCOIUNNTSIFCI-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 cell membrane
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 325.38, ALogP 2.51, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CCN(CC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UUWALMKJHYTCTG-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 cell membrane
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.35, ALogP 2.12, HBA 8, HBD 0, PSA 77.28, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KULSLKRKVJIVSJ-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 cell membrane
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.51, ALogP 4.46, HBA 8, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CN(c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C1CCCCC1
InChIKey: FAFPLOBEBFMXSG-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 cell membrane
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.41, ALogP 3.04, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: QNYQLGNNYUTDRZ-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 cell membrane
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.39, ALogP 2.91, HBA 8, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): Cn1cc2c(nc(N(Cc3ccccc3)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFCOJDOZDJSKRE-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 cell membrane
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.49, ALogP 4.48, HBA 8, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZEBYAUVRHKMQPR-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 cell membrane
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.35, ALogP 1.09, HBA 9, HBD 1, PSA 97.51, QED 0.59
Compound (SMILES): Cn1cc2c(nc(N3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWXMPQITWQKZFD-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 cell membrane
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.33, ALogP 1.87, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n3nc(-c4ccco4)nc23)n1
InChIKey: YXQCCLBYMCTKHR-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 cell membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC3C4CC5CC(C4)CC3C5)n3nc(-c4ccco4)nc23)n1
InChIKey: YIRYRKPJVKXGQW-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 cell membrane
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.46, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.58