BDBM50381980 CHEMBL2022495

SMILES: COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1

InChI Key: InChIKey=HXNBYYPGRZHDKJ-UHFFFAOYSA-N

Data: 12 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 13 hits for monomerid = 50381980   

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
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	50.1	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP1A2				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C19				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity to human ERG				Bioorg Med Chem Lett 22: 3531-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.062 BindingDB Entry DOI: 10.7270/Q2SB46SH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	7.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at alpha4beta2 nAChR				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
alpha-1 Nicotinic AChR (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at alpha1 nAChR				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human ERG by electrophysiology assay				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human ERG by electrophysiology assay				Bioorg Med Chem Lett 22: 3531-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.062 BindingDB Entry DOI: 10.7270/Q2SB46SH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50381980 (CHEMBL2022495) Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)	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	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using diethoxyfluorescein as substrate				Bioorg Med Chem Lett 22: 3560-3 (2012) Article DOI: 10.1016/j.bmcl.2012.03.040 BindingDB Entry DOI: 10.7270/Q21V5FZC
					More data for this Ligand-Target Pair