iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1846

Identifiers

  • Canonical SMILES: 
    COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
  • IUPAC name: 
    2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3,4-dihydroquinazolin-4-one
  • InChi: 
    InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
  • InChiKey: 
    NETXMUIMUZJUTB-UHFFFAOYSA-N

External links


24871506
CHEMBL2393130
1K0
DB12000

External search

Bibliography (1)

Publication Name
Ouyang Liang, Zhang Lan, Liu Jie, Fu Leilei, Yao Dahong, Zhao Yuqian, Zhang Shouyue, Wang Guan, He Gu, Liu Bo. . Discovery of a Small-Molecule Bromodomain-Containing Protein 4 (BRD4) Inhibitor That Induces AMP-Activated Protein Kinase-Modulated Autophagy-Associated Cell Death in Breast Cancer Journal of Medicinal Chemistry. 2a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 2 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.85 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 370.15 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.49
TPSA 89.38
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.7b00275 2a BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 3.85
10.1021/acs.jmedchem.7b00275 2a BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MDA-MB-231 MDA-MB-231 breast pIC50 (half maximal inhibitory concentration, -log10) 3.81
Ta Structure Name Drugbank ID
1.0000 Apabetalone DB12000
0.5135 NU1025 DB02690
0.4567 Mepindolol DB13530
0.4436 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE DB07959
0.4370 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine DB01905
0.4366 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.4357 CRA_10656 DB04470
0.4310 2-Amino-8-Methylquinazolin-4(3h)-One DB01825
0.4305 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE DB07704
0.4275 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.4252 CRA_8696 DB03159
0.4252 CRA_1144 DB03643
0.4252 2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine DB02287
0.4218 CRA_10655 DB02526
0.4215 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one DB08511