BDBM50449944 CHEMBL4172669

SMILES: CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12

InChI Key: InChIKey=HVYXYPWZDRWKCC-OFNKIYASSA-N

Data: 6 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 7 hits for monomerid = 50449944   

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))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.10	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))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/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	7.18E+3	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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/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
Voltage-gated L-type calcium channel (Homo sapiens (Human))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at L-type calcium channel (unknown origin)				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))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/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
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50449944 (CHEMBL4172669) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes				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