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BDBM50341447 4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-1(2H)-phthalazinone::CHEMBL1767164

SMILES: Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1

InChI Key: InChIKey=YANGEESWIGIKOP-UUWRZZSWSA-N

Data: 11 KI  9 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50341447   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation prox...


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H3 receptor


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human Histamine H3 receptor expressed in CHO cell membranes assessed as inhibition of histamine-induced [35S]GTPgammaS binding...


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human Histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced calcium flux preincubated for 3...


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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15.8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux...


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux...


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/an/a 0.794n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes incubated for 4 hrs in dark by luminescent assay


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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PubMed
n/an/a>3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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PubMed
n/an/an/a 0.794n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of labeled dofetilide human ERG


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair