BDBM50536167 CHEMBL4523032

SMILES: Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1

InChI Key: InChIKey=HNFMVVHMKGFCMB-UHFFFAOYSA-N

Data: 15 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 15 hits for monomerid = 50536167   

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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of AKT1 phosphorylation at Thr308 in EGF/insulin-stimulated human AN3CA cells incubated for 1 hr followed by stimulation for 15 mins by We...				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))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	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))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.10	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
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90E+3	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))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	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
Serine/threonine-protein kinase AKT (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	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 1A (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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 3A4 (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of AKT1 in EGF/insulin-stimulated human AN3CA cells assessed as reduction in phosphorylation at Thr246 incubated for 1 hr followed by stim...				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))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc. Curated by ChEMBL					Assay Description Inhibition of AKT1 phosphorylation at Ser473 in EGF/insulin-stimulated human AN3CA cells incubated for 1 hr followed by stimulation for 15 mins by We...				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))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
Serine/threonine-protein kinase AKT2 (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	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
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50536167 (CHEMBL4523032) Show SMILES Cl.Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1ccccc1 Show InChI InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	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