iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2132

Identifiers

  • Canonical SMILES: 
    CC(=O)Nc1cccc(c1)-c1cc(C)nc2ccccc12
  • IUPAC name: 
    N-[3-(2-methylquinolin-4-yl)phenyl]acetamide
  • InChi: 
    InChI=1S/C18H16N2O/c1-12-10-17(16-8-3-4-9-18(16)19-12)14-6-5-7-15(11-14)20-13(2)21/h3-11H,1-2H3,(H,20,21)
  • InChiKey: 
    UMONOEYUBSYABK-UHFFFAOYSA-N

External links


39796783
CHEMBL2436016

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 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 276.13 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 3.15
TPSA 41.99
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5481 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE DB07586
0.5204 Cinchophen DB13551
0.5126 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5106 Aminoquinuride DB04452
0.5037 Vismodegib DB08828
0.5000 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.5000 Quinaldic Acid DB02428
0.4954 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE DB07993
0.4742 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB06923
0.4713 CP1-1189 DB12311
0.4694 Ridinilazole DB15308
0.4667 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE DB07163
0.4667 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid DB08191
0.4649 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4608 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE DB06918