BDBM50361007 CHEMBL1935444

SMILES: Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1

InChI Key: InChIKey=MCVGJQYUOLRXOM-UHFFFAOYSA-N

Data: 4 KI  7 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 11 hits for monomerid = 50361007   

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 H1 receptor (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of muscarinic M1 receptor				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of human Erg by whole cell patch clamp electrophysiology				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50361007 (CHEMBL1935444) Show SMILES Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1 Show InChI InChI=1S/C19H21N3S/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 421-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.115 BindingDB Entry DOI: 10.7270/Q2J103KS
					More data for this Ligand-Target Pair