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BDBM50391710 CHEMBL2146803

SMILES: COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O

InChI Key: InChIKey=KMFDXNUGIFDFHQ-LJQANCHMSA-N

Data: 4 KI  1 IC50

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 5 hits for monomerid = 50391710   
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 H1 receptor


(Homo sapiens (Human))
BDBM50391710
PNG
(CHEMBL2146803)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
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0.513n/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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50391710
PNG
(CHEMBL2146803)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
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12.6n/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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50391710
PNG
(CHEMBL2146803)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
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19.9n/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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50391710
PNG
(CHEMBL2146803)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
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398n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391710
PNG
(CHEMBL2146803)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |r|
Show InChI InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
PDB
MMDB

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n/an/a 251n/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