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PubMed code 22578490

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50350023
PNG
(CHEMBL1813065)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cn[nH]c(=O)c1
Show InChI InChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1
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3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385250
PNG
(CHEMBL2037609)
Show SMILES COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c(OC)c1=O
Show InChI InChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)19-14-22-24(15-26-2)21(25)20(19)27-3/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
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5n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50350023
PNG
(CHEMBL1813065)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cn[nH]c(=O)c1
Show InChI InChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1
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9n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385244
PNG
(CHEMBL2037610)
Show SMILES COCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
Show InChI InChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)20-19(27-3)14-22-24(15-26-2)21(20)25/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
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10n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385250
PNG
(CHEMBL2037609)
Show SMILES COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c(OC)c1=O
Show InChI InChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)19-14-22-24(15-26-2)21(25)20(19)27-3/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
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13n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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14n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385244
PNG
(CHEMBL2037610)
Show SMILES COCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
Show InChI InChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)20-19(27-3)14-22-24(15-26-2)21(20)25/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
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19n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385245
PNG
(CHEMBL2037611)
Show SMILES COc1cn[nH]c(=O)c1-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C19H25N3O3/c1-14-5-3-10-22(14)11-4-12-25-16-8-6-15(7-9-16)18-17(24-2)13-20-21-19(18)23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,23)/t14-/m1/s1
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20n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385248
PNG
(CHEMBL2037606)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c1-15(13-22-9-3-2-4-10-22)14-24-18-7-5-16(6-8-18)17-11-19(23)21-20-12-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,21,23)/t15-/m0/s1
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25n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385247
PNG
(CHEMBL2037605)
Show SMILES C[C@@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15-/m1/s1
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27n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385248
PNG
(CHEMBL2037606)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c1-15(13-22-9-3-2-4-10-22)14-24-18-7-5-16(6-8-18)17-11-19(23)21-20-12-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,21,23)/t15-/m0/s1
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34n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385247
PNG
(CHEMBL2037605)
Show SMILES C[C@@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15-/m1/s1
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43n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50385249
PNG
(CHEMBL2037607)
Show SMILES C[C@@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c1-15(13-22-9-3-2-4-10-22)14-24-18-7-5-16(6-8-18)17-11-19(23)21-20-12-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,21,23)/t15-/m1/s1
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47n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385245
PNG
(CHEMBL2037611)
Show SMILES COc1cn[nH]c(=O)c1-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C19H25N3O3/c1-14-5-3-10-22(14)11-4-12-25-16-8-6-15(7-9-16)18-17(24-2)13-20-21-19(18)23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,23)/t14-/m1/s1
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62n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50385249
PNG
(CHEMBL2037607)
Show SMILES C[C@@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c1-15(13-22-9-3-2-4-10-22)14-24-18-7-5-16(6-8-18)17-11-19(23)21-20-12-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,21,23)/t15-/m1/s1
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131n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H4 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H4 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50350023
PNG
(CHEMBL1813065)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cn[nH]c(=O)c1
Show InChI InChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50385243
PNG
(CHEMBL2037608)
Show SMILES COCn1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1
Show InChI InChI=1S/C20H27N3O3/c1-16-5-3-10-22(16)11-4-12-26-19-8-6-17(7-9-19)18-13-20(24)23(15-25-2)21-14-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50385246
PNG
(CHEMBL2037604)
Show SMILES C[C@H](COc1ccc(cc1)-c1cn[nH]c(=O)c1)CN1CCC[C@H]1C
Show InChI InChI=1S/C19H25N3O2/c1-14(12-22-9-3-4-15(22)2)13-24-18-7-5-16(6-8-18)17-10-19(23)21-20-11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem 20: 3880-6 (2012)


Article DOI: 10.1016/j.bmc.2012.04.028
BindingDB Entry DOI: 10.7270/Q27D2W64
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%