BDBM50067207 CHEMBL3304438

SMILES: COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C

InChI Key: InChIKey=WBLVOWHFRUAMCP-UHFFFAOYSA-N

Data: 11 IC50

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 11 hits for monomerid = 50067207   

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
High-affinity choline transporter (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High-affinity choline transporter (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 26: 4637-4640 (2016) Article DOI: 10.1016/j.bmcl.2016.08.062 BindingDB Entry DOI: 10.7270/Q27D2X2R
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 26: 4637-4640 (2016) Article DOI: 10.1016/j.bmcl.2016.08.062 BindingDB Entry DOI: 10.7270/Q27D2X2R
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				Bioorg Med Chem Lett 26: 4637-4640 (2016) Article DOI: 10.1016/j.bmcl.2016.08.062 BindingDB Entry DOI: 10.7270/Q27D2X2R
					More data for this Ligand-Target Pair
High-affinity choline transporter (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea...				Bioorg Med Chem Lett 26: 4637-4640 (2016) Article DOI: 10.1016/j.bmcl.2016.08.062 BindingDB Entry DOI: 10.7270/Q27D2X2R
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 26: 4637-4640 (2016) Article DOI: 10.1016/j.bmcl.2016.08.062 BindingDB Entry DOI: 10.7270/Q27D2X2R
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair