BDBM50449957 CHEMBL4163467

SMILES: [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2

InChI Key: InChIKey=FUIQAGUAFJESOC-CTVDGRRTSA-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 = 50449957   

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))	BDBM50449957 (CHEMBL4163467) Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r| Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/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))	BDBM50449957 (CHEMBL4163467) Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r| Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/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	>1.67E+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))	BDBM50449957 (CHEMBL4163467) Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r| Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/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))	BDBM50449957 (CHEMBL4163467) Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r| Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/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))	BDBM50449957 (CHEMBL4163467) Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r| Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL 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 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