BDBM50003561 CHEMBL3234571

SMILES: CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N

InChI Key: InChIKey=MKHYOYUIGKEBPI-GOSISDBHSA-N

Data: 2 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 4 hits for monomerid = 50003561   

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
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003561 (CHEMBL3234571) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50003561 (CHEMBL3234571) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1	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	6	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
Transcriptional regulator ERG (Homo sapiens (Human))	BDBM50003561 (CHEMBL3234571) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human ERG by patch clamp method				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50003561 (CHEMBL3234571) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1	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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair