lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1CC1CCOCC1
InChIKey: AKROTTPUGAYNBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.46, ALogP 3.15, HBA 5, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: WGPTWSWAWPQOGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cc1F
InChIKey: JKEBAKOBVOSNMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccccc3F)nc2CCN1c1ccc(F)cc1
InChIKey: PDNKIKDJRLUOME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: GNTHMLNKEUQGGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccc(F)cc3)nc2CCN1c1ccc(F)cc1
InChIKey: FUKYFQPZXXJKKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccccn1
InChIKey: NVOOWUNLHYTMSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1cccnc1
InChIKey: PJXGTGOFTCTPNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccncc1
InChIKey: CPTTUNDKSIZMSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cn1
InChIKey: YQLODSOBLZJRDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.39, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ncccc1F
InChIKey: UADKFXNLQXRAQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): COCCN1CCc2nc(C#Cc3ccccc3)sc2C1=O
InChIKey: YEGGTYXKNVWGDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.39, ALogP 2.19, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CN1CCc2nc(OCc3ccccc3)sc2C1=O
InChIKey: NGFLLXYHUZXLSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1c2sc(OCc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: ZYFKTOSKEONTMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: AOOAPFRKSGWOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): CCN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: NYPIUPDLYFZFBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.37, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(C)N1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: NGXZHBZEXOPVGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.4, ALogP 3.13, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): COCCN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: WRFRNSSJAODSHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.4, ALogP 2.37, HBA 5, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1C1CC1
InChIKey: XXVICTWJFBFLSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 300.38, ALogP 2.88, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIKey: SZGKTGVROKLYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Positive allosteric modulation of rat mGlu6 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 3.06, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): CC(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-KESSSICBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nn1nccn1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: PREVNECIRYAHQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.51, ALogP 4.68, HBA 6, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): CC(C)(C(=O)Nn1ncnn1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: OESFERYPBFGTGP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 4.08, HBA 7, HBD 1, PSA 90.52, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIKey: TWYRESCAPFFEFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.6, ALogP 6.73, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): Cc1csc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)n1
InChIKey: JFLPTBNGLMBWPI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.6, ALogP 6.73, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): Cc1nnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIKey: ZEVKSTGBOPMYLM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.59, ALogP 6.12, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(c1)C=NC2CCCO
InChIKey: IFAUSAHPYXLUAK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.57, ALogP 4.58, HBA 6, HBD 2, PSA 87.47, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2Cc2ccccc2)c1
InChIKey: JJJXMWVSBHMOBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 467.6, ALogP 5.73, HBA 6, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2CCc2ccccc2)c1
InChIKey: OCMRCJPZHDSKAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.63, ALogP 5.93, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2C2CCCCCC2)c1
InChIKey: WIRCDWBPRJBJPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.65, ALogP 6.58, HBA 6, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc2c(cnn2-c2ccc(F)cc2)c1)C(=O)Nc1nncs1
InChIKey: JSXKKUKCBCVMHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.46, ALogP 4.22, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIKey: BGWJZJUIEGLDRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.53, ALogP 5.78, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: MATZYFFMBFOOKH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.54, ALogP 5.56, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CC(C)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: BQKIGIFFBLCDGH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.54, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: VFKDEFSJOCZLKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.57, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(Cc1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: UAAAEKOSZDTOCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.59, ALogP 6.01, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C1CCCC1
InChIKey: LDNSVWRTHNIZIL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.59, ALogP 6.56, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C1CCCCC1
InChIKey: NBNSZVLATIZARV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 476.62, ALogP 6.95, HBA 5, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccncc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: BVCPREVVCWCHIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1ccsc1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FTJPRVWUBOKWOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.59, ALogP 7.02, HBA 4, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(Cl)cc2)c1
InChIKey: NDQPXLMAPGHANG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.02, ALogP 6.33, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(Br)cc2)c1
InChIKey: XLEXONPFMYTTNS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 532.47, ALogP 6.44, HBA 6, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccccn2)c1
InChIKey: VTMRCWATDPSQDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1
InChIKey: RYWGQPKLQZKRJY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): COc1cccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)c1
InChIKey: QIYCLOMEAXWJNF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): COc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1
InChIKey: BGOUNSHKRYHRQD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(O)cc2)c1
InChIKey: NAFXLUWFSJIQSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.57, ALogP 5.38, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): CC(C)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: WTJASENCWHVHKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.55, ALogP 5.27, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CC(C)Cn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: YYYPJKKPSYEOMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 1823 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.58, ALogP 5.34, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: MKMHNAUURYWFJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.61, ALogP 5.73, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2CCO)c1
InChIKey: YSHQSLYXKDEJNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.53, ALogP 3.68, HBA 7, HBD 2, PSA 92.93, QED 0.47
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccccc2)c1
InChIKey: QNAOFOVNSXVXPJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.57, ALogP 5.67, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-HSZRJFAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL-1beta-induced NF-kappaB dependent E-selectin activation by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: ZVUBFVANBXNXQF-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 456.59, ALogP 3.38, HBA 6, HBD 0, PSA 67.15, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: AAJDKMBUXCOQNC-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 453.59, ALogP 4, HBA 5, HBD 0, PSA 62.22, QED 0.6
Compound (SMILES): COCC(c1ccc(-c2ncccn2)cc1)N1CC2(CCN(C(=O)Cc3ccc(OC)cn3)CC2)C1
InChIKey: RPUPHHMLWAERGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.6, ALogP 3.4, HBA 7, HBD 0, PSA 80.68, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C(c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-MHZLTWQESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-HHHXNRCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(Cc2ccc(-c4ncccn4)cc2Cl)C3)cc1
InChIKey: SKPDLRFQCWNVQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 477.01, ALogP 4.47, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)cc1
InChIKey: TYYSKYJWHWZGJF-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 457.58, ALogP 3.43, HBA 6, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): CCc1cnc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4ccc(OC)cn4)CC3)C2)nc1
InChIKey: JYDQZHGILUYIQT-HHHXNRCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 497.64, ALogP 4.26, HBA 6, HBD 0, PSA 71.45, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: NOLZCWDIRAGCGH-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.57, ALogP 2.83, HBA 7, HBD 0, PSA 76.38, QED 0.59
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncc(C)cn5)ccc42)C3)nc1
InChIKey: SEGKTHKDKIHNOM-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: WUKHDLMVEFYYHY-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.62, ALogP 4.26, HBA 5, HBD 0, PSA 62.22, QED 0.56
Compound (SMILES): Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: ZWFXCKJHCJRMDP-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.57, ALogP 3.13, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3Oc3ccccc3)C(N)=C2C#N)CO1
InChIKey: IWEBJTWZEKWOIE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(Oc4ccccc4)c3)C(N)=C2C#N)CO1
InChIKey: RWRZEGCJGMTLRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: DUYSNOAWFUWUEH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.38, ALogP 2.25, HBA 6, HBD 2, PSA 103.74, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: HURKZYFXAPIDQF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.38, ALogP 2.25, HBA 6, HBD 2, PSA 103.74, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3[N+](=O)[O-])C(N)=C2C#N)CO1
InChIKey: RYEXBFMKVPYTIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 325.33, ALogP 2.2, HBA 7, HBD 1, PSA 117.78, QED 0.66
Compound (SMILES): CCc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: YVZYEHAGOXOINH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: BIDXOYJJLKHRET-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: KRLLUGBEFHLYLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(CO)cc3)C(N)=C2C#N)CO1
InChIKey: VRVQBXWOOVUWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3CO)C(N)=C2C#N)CO1
InChIKey: AVPNRUUXMILACL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by reporter based assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: GKYNMRDLPZEFFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 287.4, ALogP 3.46, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: BVKPKFOSMPFIBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 259.35, ALogP 2.82, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
InChIKey: NEHSERYKENINRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.38, ALogP 3.21, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCC1
InChIKey: NCMJMURXNRVNIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.44, ALogP 3.99, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1
InChIKey: JFPFFLJDNQHWMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.47, ALogP 4.38, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCCC1
InChIKey: VVZLHQFURHPPLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.49, ALogP 4.77, HBA 3, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCc1ccccc1
InChIKey: OSZACJJEDFRFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.42, ALogP 3.65, HBA 3, HBD 2, PSA 77.84, QED 0.35