BDBM50527647 CHEMBL4454039

SMILES: Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1

InChI Key: InChIKey=ZDOABTDZRAJXOA-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50527647   

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 2C9 (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	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	1.59E+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
5'-nucleotidase (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	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 1A (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<55	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 2D6 (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	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	3.55E+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 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
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50527647 (CHEMBL4454039) Show SMILES Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1 Show InChI InChI=1S/C22H14Cl2N8/c23-15-2-3-16(25-11-15)12-31-20(5-6-27-31)14-7-18(24)22-21(8-14)32(30-29-22)17-4-1-13-10-26-28-19(13)9-17/h1-11H,12H2,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	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