BDBM50536168 CHEMBL4574111

SMILES: Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1

InChI Key: InChIKey=UHXVRMFFZLLZNC-UHFFFAOYSA-N

Data: 12 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 12 hits for monomerid = 50536168   

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 1A2 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB UniProtKB/SwissProt 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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB 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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase AKT (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length unphosphorylated AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase AKT2 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length active AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAE...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase AKT2 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase AKT (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length active AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAE...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL 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
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536168 (CHEMBL4574111) Show SMILES Cl.Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 Show InChI InChI=1S/C27H25N7/c28-19-5-1-4-17(16-19)22-11-12-23-26(32-22)34(25(33-23)21-6-2-15-31-24(21)29)20-9-7-18(8-10-20)27(30)13-3-14-27/h1-2,4-12,15-16H,3,13-14,28,30H2,(H2,29,31)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of full length active AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAE...				J Med Chem 59: 6455-69 (2016) Article DOI: 10.1021/acs.jmedchem.6b00619
					More data for this Ligand-Target Pair