BDBM85747 CAS_442-52-4::CLEMIZOLE HYDROCHLORIDE::NSC_2782::clemizole

SMILES: Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1

InChI Key: InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-N

Data: 1 KI  12 IC50

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 13 hits for monomerid = 85747   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Histamine H4 receptor (Homo sapiens (Human))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	402	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Centre for Addiction and Mental Health Curated by PDSP Ki Database									Mol Pharmacol 59: 427-33 (2001) Article DOI: 10.1124/mol.59.3.427 BindingDB Entry DOI: 10.7270/Q22Z1438
					More data for this Ligand-Target Pair
Heme Oxygenase 1 (HO-1) (Rattus norvegicus (rat))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University Curated by ChEMBL					Assay Description Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas ch...				Bioorg Med Chem 21: 6788-95 (2013) Article DOI: 10.1016/j.bmc.2013.07.050 BindingDB Entry DOI: 10.7270/Q27082VV
					More data for this Ligand-Target Pair
Heme Oxygenase 2 (HO-2) (Rattus norvegicus (rat))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University Curated by ChEMBL					Assay Description Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chr...				Bioorg Med Chem 21: 6788-95 (2013) Article DOI: 10.1016/j.bmc.2013.07.050 BindingDB Entry DOI: 10.7270/Q27082VV
					More data for this Ligand-Target Pair
Short transient receptor potential channel 6 (Homo sapiens (Human))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged human TRPC6 expressed in thapsigargin treated HEK293 cells assessed as reduction in amix-induced calcium level by fluo-4 dye...				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
alternatively spliced Trp4 (Mus musculus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged mouse TRPC4 beta expressed in thapsigargin treated HEK293 cells co-expressing M3 receptor assessed as reduction in carbachol...				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Vanilloid receptor (Rattus norvegicus (rat))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of CFP-tagged rat TRPV1 expressed in HEK293 cells assessed as reduction in calcium level by fluo-4 dye based fluorescence assay				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Short transient receptor potential channel 7 (Mus musculus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged mouse TRPC7 expressed in thapsigargin treated HEK293 cells assessed as reduction in amix-induced calcium level by fluo-4 dye...				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Heat sensitive channel TRPV3 (Rattus norvegicus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged rat TRPV3 expressed in HEK293 cells assessed as reduction in calcium level by fluo-4 dye based fluorescence assay				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Mus musculus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged mouse TRPV4 expressed in HEK293 cells assessed as reduction in calcium level by fluo-4 dye based fluorescence assay				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Vanilloid receptor (Rattus norvegicus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged rat TRPV2 expressed in HEK293 cells assessed as reduction in calcium level by fluo-4 dye based fluorescence assay				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair
Short transient receptor potential channel 5 (Mus musculus)	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of mouse TRPC5 expressed in thapsigargin treated HEK293/TREx cells assessed as reduction in intracellular calcium level in presence of GPC...				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Board of Trustees of the Leland Stanford Junion University US Patent					Assay Description Drugs belonging to different classes have been shown to be associated with QT prolongation and in some cases serious ventricular arrhythmias. The mos...				US Patent US8975247 (2015) BindingDB Entry DOI: 10.7270/Q26M35J2
					More data for this Ligand-Target Pair
Short transient receptor potential channel 3 (Homo sapiens (Human))	BDBM85747 (CAS_442-52-4 | CLEMIZOLE HYDROCHLORIDE | NSC_2782 ...) Show SMILES Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1 Show InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of YFP-tagged human TRPC3 expressed in thapsigargin treated HEK293 cells assessed as reduction in amix-induced calcium level by fluo-4 dye...				J Med Chem 62: 7589-7602 (2019) Article DOI: 10.1021/acs.jmedchem.8b01954
					More data for this Ligand-Target Pair