iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2134

Identifiers

  • Canonical SMILES: 
    CC(C)c1nc(-c2c[nH]c(=O)c(Cl)c2)n(n1)-c1ccncc1C
  • IUPAC name: 
    3-chloro-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
  • InChi: 
    InChI=1S/C16H16ClN5O/c1-9(2)14-20-15(11-6-12(17)16(23)19-8-11)22(21-14)13-4-5-18-7-10(13)3/h4-9H,1-3H3,(H,19,23)
  • InChiKey: 
    YLAJZDPZPGZQBG-UHFFFAOYSA-N

External links


136060436
CHEMBL2436002

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 7a

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 329.10 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.26
TPSA 73.95
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.4670 Deferasirox DB01609
0.3880 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.3803 CC-115 DB12740
0.3735 Selonsertib DB14916
0.3694 Miransertib DB14982
0.3689 Ralimetinib DB11787
0.3673 BOS172722 DB15498
0.3665 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine DB07584
0.3652 Forasartan DB01342
0.3502 Flumatinib DB11904
0.3498 CE-326597 DB12694
0.3440 CHIR-124 DB06852
0.3410 OSI-027 DB12387
0.3409 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE DB07474
0.3372 Ceralasertib DB14917