BDBM50462049 CHEMBL4225405

SMILES: CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1

InChI Key: InChIKey=CYSWUSAYJNCAKA-FYJFLYSWSA-N

Data: 7 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 7 hits for monomerid = 50462049   

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
Acetyl-CoA carboxylase 1 (ACC1) (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALD...				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt 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
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/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
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/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	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/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
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase (Homo sapiens (Human))	BDBM50462049 (CHEMBL4225405) Show SMILES CCOc1nc2ccc(Oc3ccc(\C=C\[C@H](C)NC(C)=O)cn3)c(Cl)c2s1 |r| Show InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALD...				Bioorg Med Chem Lett 28: 2498-2503 (2018) Article DOI: 10.1016/j.bmcl.2018.05.055 BindingDB Entry DOI: 10.7270/Q20V8GFW
					More data for this Ligand-Target Pair