BDBM50100557 CHEMBL3321846

SMILES: CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12

InChI Key: InChIKey=ONHFEABHFHNJOU-UHFFFAOYSA-N

Data: 5 IC50  1 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 6 hits for monomerid = 50100557   

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 2D6 (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsome				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.90	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsome				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsome				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	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	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsome				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50100557 (CHEMBL3321846) Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12 Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)	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	260	n/a	n/a	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsome				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
					More data for this Ligand-Target Pair