iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2142

Identifiers

  • Canonical SMILES: 
    CC(=O)Nc1cccc(c1)-c1cc(C)[n+]([O-])c2ccccc12
  • IUPAC name: 
    4-(3-acetamidophenyl)-2-methylquinolin-1-ium-1-olate
  • InChi: 
    InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)
  • InChiKey: 
    YSGOTUAMXVUKOD-UHFFFAOYSA-N

External links


72713637
CHEMBL2436009
25V

External search

Bibliography (1)

Publication Name
Vidler Lewis R., Filippakopoulos Panagis, Fedorov Oleg, Picaud Sarah, Martin Sarah, Tomsett Michael, Woodward Hannah, Brown Nathan, Knapp Stefan, Hoelder Swen. . Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Journal of Medicinal Chemistry. Compound 14a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 292.12 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 2.10
TPSA 56.04
RB 2
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm4011302 Compound 14a BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.38
Ta Structure Name Drugbank ID
0.5179 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE DB07586
0.4766 Cinchophen DB13551
0.4766 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.4722 Vismodegib DB08828
0.4660 Aminoquinuride DB04452
0.4634 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.4576 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE DB07993
0.4536 Quinaldic Acid DB02428
0.4375 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE DB07163
0.4340 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB06923
0.4309 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4304 E-6005 DB12776
0.4299 Ridinilazole DB15308
0.4298 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid DB08191
0.4271 CP1-1189 DB12311