iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 903

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)N2CCCC2)c1=O
  • InChi: 
    InChI=1S/C26H21F3N6O2/c1-33-23-19(14-30-33)22-20(21(31-23)16-5-4-6-17(13-16)26(27,28)29)25(37)35(32-22)18-9-7-15(8-10-18)24(36)34-11-2-3-12-34/h4-10,13-14,32H,2-3,11-12H2,1H3
  • InChiKey: 
    WSADUZHNAOLJAB-UHFFFAOYSA-N

External links


168318028

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. 36n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 506.17 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 4.70
TPSA 83.36
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 36n CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.5062 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
0.4783 Ispinesib DB06188
0.4758 Riociguat DB08931
0.4749 MK-0249 DB11910
0.4733 Risdiplam DB15305
0.4689 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4681 ATX-914 DB12673
0.4667 Tepotinib DB15133
0.4633 Merestinib DB12381
0.4609 Vericiguat DB15456
0.4589 ABT-288 DB15192
0.4564 Dilmapimod DB12140
0.4558 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4522 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4511 Decoglurant DB11923