iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2136

Identifiers

  • Canonical SMILES: 
    Cc1nc(-c2c[nH]c(=O)c(Cl)c2)n(n1)-c1ccc(F)cc1
  • IUPAC name: 
    3-chloro-5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
  • InChi: 
    InChI=1S/C14H10ClFN4O/c1-8-18-13(9-6-12(15)14(21)17-7-9)20(19-8)11-4-2-10(16)3-5-11/h2-7H,1H3,(H,17,21)
  • InChiKey: 
    ZALGEOPJUDTSFF-UHFFFAOYSA-N

External links


136014790
CHEMBL2436004

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 7c

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 304.05 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.96
TPSA 59.81
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
0.5503 Deferasirox DB01609
0.4647 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.4140 BOS172722 DB15498
0.4066 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine DB07584
0.4042 Selonsertib DB14916
0.3963 Ralimetinib DB11787
0.3779 Miransertib DB14982
0.3750 Dovitinib DB05928
0.3744 Lumiflavin DB04726
0.3728 Dilmapimod DB12140
0.3714 CHIR-124 DB06852
0.3706 Ganetespib DB12047
0.3660 Vactosertib DB15310
0.3648 CC-115 DB12740
0.3640 Riboflavin DB00140