iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 723

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)N2CCOCC2)c1=O
  • IUPAC name: 
    6-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-3-one
  • InChi: 
    InChI=1S/C26H21F3N6O3/c1-33-23-19(14-30-33)22-20(21(31-23)16-3-2-4-17(13-16)26(27,28)29)25(37)35(32-22)18-7-5-15(6-8-18)24(36)34-9-11-38-12-10-34/h2-8,13-14,32H,9-12H2,1H3
  • InChiKey: 
    GZWJKFIWMROKEB-UHFFFAOYSA-N

External links


9984227
8159817

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. 36j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 522.16 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.07
TPSA 92.59
RB 4
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 36j CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.89
Ta Structure Name Drugbank ID
0.4779 Riociguat DB08931
0.4661 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
0.4644 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4641 ATX-914 DB12673
0.4630 Vericiguat DB15456
0.4608 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4596 Decoglurant DB11923
0.4553 Ispinesib DB06188
0.4542 Merestinib DB12381
0.4527 Dilmapimod DB12140
0.4449 Tepotinib DB15133
0.4444 MK-0249 DB11910
0.4440 Vistusertib DB11925
0.4424 Risdiplam DB15305
0.4421 GSK-2636771 DB11795