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BDBM22890 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid::CHEMBL1000::Cetirizine::Levocetirizine

SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1

InChI Key: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N

Data: 9 KI  7 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 17 hits for monomerid = 22890   
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))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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3.16n/an/an/an/an/an/an/an/a



UCB S.A.

Curated by PDSP Ki Database




Mol Pharmacol 61: 391-9 (2002)


BindingDB Entry DOI: 10.7270/Q2D50KJ8
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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5.89n/an/an/an/an/an/an/an/a



UCB Research

Curated by ChEMBL


Assay Description
Binding affinity for human Histamine H1 receptor in CHO K1 cells


Bioorg Med Chem Lett 15: 1083-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.023
BindingDB Entry DOI: 10.7270/Q2PN954N
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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12.6n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Eur J Biochem 224: 489-95 (1994)


BindingDB Entry DOI: 10.7270/Q2H70DB4
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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14n/an/an/an/an/an/an/an/a



UCB Research

Curated by ChEMBL


Assay Description
Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 14: 5591-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.060
BindingDB Entry DOI: 10.7270/Q28C9VRH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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14n/an/an/an/an/an/an/an/a



UCB Research

Curated by ChEMBL


Assay Description
In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 14: 2265-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.005
BindingDB Entry DOI: 10.7270/Q2BV7G2P
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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14n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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50n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity for H1 histamine receptor expressed in CHO cells


J Med Chem 48: 2154-66 (2005)


Article DOI: 10.1021/jm049495j
BindingDB Entry DOI: 10.7270/Q2N0179T
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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50.1n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild-type histamine H1 receptor expressed in COS-7 cells by liquid scintillation counting


Nat Chem Biol 1: 98-103 (2006)


Article DOI: 10.1038/nchembio714
BindingDB Entry DOI: 10.7270/Q2HQ415P
More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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>1.00E+4>-7.09n/an/an/an/an/a7.437



Vrije Universiteit Amsterdam



Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin...


J Pharmacol Exp Ther 314: 1310-21 (2005)


Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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PubMed
n/an/a 3.02E+4n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique


Bioorg Med Chem 16: 6252-60 (2008)


Article DOI: 10.1016/j.bmc.2008.04.028
BindingDB Entry DOI: 10.7270/Q25D8T25
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a 3.02E+4n/an/an/an/an/an/a



Reverse proteomics research institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against potassium channel HERG


Bioorg Med Chem Lett 15: 2886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.080
BindingDB Entry DOI: 10.7270/Q29S1S7C
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens)
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Portola Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel in HEK293 cells by patch clamp assay


Bioorg Med Chem Lett 16: 5507-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.039
BindingDB Entry DOI: 10.7270/Q2SF2X05
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/an/a 9.00E+4n/an/an/an/an/a



Zhejiang Gongshang University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Tie2 by SPR assay


Bioorg Med Chem Lett 22: 2388-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.036
BindingDB Entry DOI: 10.7270/Q2GF0VHH
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a 3.02E+4n/an/an/an/an/an/a



Gedeon Richter Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG expressed in mammalian cells


Bioorg Med Chem Lett 13: 2773-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00492-x
BindingDB Entry DOI: 10.7270/Q2QZ2BGZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a 3.16E+4n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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n/an/a 1.08E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against IKr potassium channel


Bioorg Med Chem Lett 14: 4771-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.070
BindingDB Entry DOI: 10.7270/Q208661K
More data for this
Ligand-Target Pair