BDBM50527645 CHEMBL4527142

SMILES: Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1

InChI Key: InChIKey=WDWCVOWLRWDIJN-UHFFFAOYSA-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 = 50527645   

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
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP2C19 using S-mephenytoin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	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	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 5 to 20 mins by LC-MS/MS analysis				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measur...				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate additio...				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50527645 (CHEMBL4527142) Show SMILES Clc1ccc(Cn2nccc2-c2cc3n(nnc3cn2)-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 Show InChI InChI=1S/C22H14Cl2N8O/c23-13-2-1-12(15(24)7-13)11-31-20(5-6-26-31)18-9-21-19(10-25-18)29-30-32(21)14-3-4-16-17(8-14)28-22(33)27-16/h1-10H,11H2,(H2,27,28,33)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate incubated for 5 to 20 mins by LC-MS/MS analysis				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713
					More data for this Ligand-Target Pair