iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 86

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)NCc2ccc(O)c(O)c2)c1=O
  • InChi: 
    InChI=1S/C29H21F3N6O4/c1-37-26-20(14-34-37)25-23(24(35-26)17-3-2-4-18(12-17)29(30,31)32)28(42)38(36-25)19-8-6-16(7-9-19)27(41)33-13-15-5-10-21(39)22(40)11-15/h2-12,14,36,39-40H,13H2,1H3,(H,33,41)
  • InChiKey: 
    DBDSHOVUOCVWNP-UHFFFAOYSA-N

External search

Bibliography (1)

Publication Name
Green NJ, Xiang J, Chen J, Chen L, Davies AM, Erbe D, Tam S, Tobin JF. . Structure-activity studies of a series of dipyrazolo[3,4-b:3',4'-d]pyridin-3-ones binding to the immune regulatory protein B7.1. Bioorganic & medicinal chemistry. 36q

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 574.16 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 5.18
TPSA 132.61
RB 6
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
12788368 36q CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.44
Ta Structure Name Drugbank ID
0.4858 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide DB08349
0.4798 Riociguat DB08931
0.4723 ATX-914 DB12673
0.4667 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4648 Vericiguat DB15456
0.4635 Ispinesib DB06188
0.4604 Risdiplam DB15305
0.4559 Merestinib DB12381
0.4553 Decoglurant DB11923
0.4546 Dilmapimod DB12140
0.4467 Filgotinib DB14845
0.4467 Tepotinib DB15133
0.4464 MK-0249 DB11910
0.4436 TAS-116 DB14876
0.4389 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527