iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2128

Identifiers

  • Canonical SMILES: 
    Cc1cccnc1-n1nc(nc1-c1c[nH]c(=O)c(Cl)c1)-c1ccccc1
  • IUPAC name: 
    3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
  • InChi: 
    InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)
  • InChiKey: 
    NVMAHFDIMUFGEC-UHFFFAOYSA-N

External links


135566877
CHEMBL2436013
24Y

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 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.33 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 363.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.55
TPSA 72.70
RB 3
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 1 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.33
Ta Structure Name Drugbank ID
0.5208 Deferasirox DB01609
0.4060 Miransertib DB14982
0.4000 Temsavir DB14675
0.3954 Selonsertib DB14916
0.3917 BOS172722 DB15498
0.3881 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.3760 Ralimetinib DB11787
0.3701 CC-115 DB12740
0.3684 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine DB07584
0.3652 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid DB07125
0.3647 JNJ-42396302 DB12657
0.3612 Lumiflavin DB04726
0.3597 Risdiplam DB15305
0.3583 Fostemsavir DB11796
0.3583 Flumatinib DB11904