BDBM50157631 CHEMBL3785736

SMILES: Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12

InChI Key: InChIKey=AWJBWNUUODWOKQ-UHFFFAOYSA-N

Data: 8 IC50  2 EC50

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 10 hits for monomerid = 50157631   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis in presence of NADPH				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of methylgl...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of hypo osm...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50157631 (CHEMBL3785736) Show SMILES Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12 Show InChI InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...				J Med Chem 59: 2794-809 (2016) BindingDB Entry DOI: 10.7270/Q2F47R17
					More data for this Ligand-Target Pair