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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50043574   
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


(Macaca mulatta (Rhesus macaque))
BDBM50443217
PNG
(CHEMBL3087669)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50443217
PNG
(CHEMBL3087669)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]-methylhistamine from rat histamine H3 receptor (445 amino acid residues) transfected in human 293 cells after 1 hr by scintillat...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443216
PNG
(CHEMBL3087667)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cc(C)no2)c(C)c1 |r|
Show InChI InChI=1S/C21H28N4O2/c1-14-11-17(24-10-8-18(13-24)25-9-4-5-16(25)3)6-7-19(14)22-21(26)20-12-15(2)23-27-20/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,26)/t16-,18-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443227
PNG
(CHEMBL3087356)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cccc(C)n2)c(C)c1 |r|
Show InChI InChI=1S/C23H30N4O/c1-16-14-19(26-13-11-20(15-26)27-12-5-7-18(27)3)9-10-21(16)25-23(28)22-8-4-6-17(2)24-22/h4,6,8-10,14,18,20H,5,7,11-13,15H2,1-3H3,(H,25,28)/t18-,20-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443226
PNG
(CHEMBL3087357)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2ccoc2)c(C)c1 |r|
Show InChI InChI=1S/C21H27N3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25)/t16-,19-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50437067
PNG
(CHEMBL2403550)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cc(F)ccc2C)c(C)c1 |r|
Show InChI InChI=1S/C24H30FN3O/c1-16-6-7-19(25)14-22(16)24(29)26-23-9-8-20(13-17(23)2)27-12-10-21(15-27)28-11-4-5-18(28)3/h6-9,13-14,18,21H,4-5,10-12,15H2,1-3H3,(H,26,29)/t18-,21-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443225
PNG
(CHEMBL3087671)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)c(C)n1 |r|
Show InChI InChI=1S/C21H26F2N4O2S/c1-14-4-3-10-27(14)16-9-11-26(13-16)21-8-7-20(15(2)24-21)25-30(28,29)17-5-6-18(22)19(23)12-17/h5-8,12,14,16,25H,3-4,9-11,13H2,1-2H3/t14-,16-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443224
PNG
(CHEMBL3087670)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2ccccc2)c(C)n1 |r|
Show InChI InChI=1S/C22H28N4O/c1-16-7-6-13-26(16)19-12-14-25(15-19)21-11-10-20(17(2)23-21)24-22(27)18-8-4-3-5-9-18/h3-5,8-11,16,19H,6-7,12-15H2,1-2H3,(H,24,27)/t16-,19-/m0/s1
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3n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443223
PNG
(CHEMBL3087358)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2ccco2)c(C)c1 |r|
Show InChI InChI=1S/C21H27N3O2/c1-15-13-17(7-8-19(15)22-21(25)20-6-4-12-26-20)23-11-9-18(14-23)24-10-3-5-16(24)2/h4,6-8,12-13,16,18H,3,5,9-11,14H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443222
PNG
(CHEMBL3087673)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cccc3ccccc23)c(C)n1 |r|
Show InChI InChI=1S/C26H30N4O/c1-18-7-6-15-30(18)21-14-16-29(17-21)25-13-12-24(19(2)27-25)28-26(31)23-11-5-9-20-8-3-4-10-22(20)23/h3-5,8-13,18,21H,6-7,14-17H2,1-2H3,(H,28,31)/t18-,21-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443221
PNG
(CHEMBL3087668)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2coc(C)n2)c(C)c1 |r|
Show InChI InChI=1S/C21H28N4O2/c1-14-11-17(24-10-8-18(12-24)25-9-4-5-15(25)2)6-7-19(14)23-21(26)20-13-27-16(3)22-20/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3,(H,23,26)/t15-,18-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443220
PNG
(CHEMBL3087359)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cc(C)n[nH]2)c(C)c1 |r|
Show InChI InChI=1S/C21H29N5O/c1-14-11-17(25-10-8-18(13-25)26-9-4-5-16(26)3)6-7-19(14)22-21(27)20-12-15(2)23-24-20/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,27)(H,23,24)/t16-,18-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443219
PNG
(CHEMBL3087672)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)Cc2ccccc2)c(C)n1 |r|
Show InChI InChI=1S/C23H30N4O/c1-17-7-6-13-27(17)20-12-14-26(16-20)22-11-10-21(18(2)24-22)25-23(28)15-19-8-4-3-5-9-19/h3-5,8-11,17,20H,6-7,12-16H2,1-2H3,(H,25,28)/t17-,20-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Histamine receptor H3


(Macaca mulatta (Rhesus macaque))
BDBM50443218
PNG
(CHEMBL3087360)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cc(C)n(C)n2)c(C)c1 |r|
Show InChI InChI=1S/C22H31N5O/c1-15-12-18(26-11-9-19(14-26)27-10-5-6-16(27)2)7-8-20(15)23-22(28)21-13-17(3)25(4)24-21/h7-8,12-13,16,19H,5-6,9-11,14H2,1-4H3,(H,23,28)/t16-,19-/m0/s1
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11n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Canis familiaris)
BDBM50443217
PNG
(CHEMBL3087669)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of canine ERG current transfected in CHO cells by patch clamp assay


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50443217
PNG
(CHEMBL3087669)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) after 4 hrs


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50443217
PNG
(CHEMBL3087669)
Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) after 4 hrs


Bioorg Med Chem Lett 23: 6269-73 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.081
BindingDB Entry DOI: 10.7270/Q27D2WK2
More data for this
Ligand-Target Pair