BDBM50449954 CHEMBL4161589

SMILES: CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C

InChI Key: InChIKey=GRVWFKIPLRTIDL-HXUWFJFHSA-N

Data: 4 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 5 hits for monomerid = 50449954   

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
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50449954 (CHEMBL4161589) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r| Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...				J Med Chem 61: 7168-7188 (2018) Article DOI: 10.1021/acs.jmedchem.8b00450 BindingDB Entry DOI: 10.7270/Q2GH9MJ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor (Homo sapiens (Human))	BDBM50449954 (CHEMBL4161589) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r| Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-induced calcium release preincubated for 25 mins followe...				J Med Chem 61: 7168-7188 (2018) Article DOI: 10.1021/acs.jmedchem.8b00450 BindingDB Entry DOI: 10.7270/Q2GH9MJ5
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50449954 (CHEMBL4161589) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r| Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay				J Med Chem 61: 7168-7188 (2018) Article DOI: 10.1021/acs.jmedchem.8b00450 BindingDB Entry DOI: 10.7270/Q2GH9MJ5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50449954 (CHEMBL4161589) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r| Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				J Med Chem 61: 7168-7188 (2018) Article DOI: 10.1021/acs.jmedchem.8b00450 BindingDB Entry DOI: 10.7270/Q2GH9MJ5
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50449954 (CHEMBL4161589) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r| Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP additio...				J Med Chem 61: 7168-7188 (2018) Article DOI: 10.1021/acs.jmedchem.8b00450 BindingDB Entry DOI: 10.7270/Q2GH9MJ5
					More data for this Ligand-Target Pair