iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 226

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)NCCCO)c1=O
  • InChi: 
    InChI=1S/C25H21F3N6O3/c1-33-22-18(13-30-33)21-19(20(31-22)15-4-2-5-16(12-15)25(26,27)28)24(37)34(32-21)17-8-6-14(7-9-17)23(36)29-10-3-11-35/h2,4-9,12-13,32,35H,3,10-11H2,1H3,(H,29,36)
  • InChiKey: 
    JOIUZRRTKNSOEM-UHFFFAOYSA-N

External links


168318271

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. 36g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.01 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 510.16 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.44
TPSA 112.38
RB 7
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 36g CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.01
Ta Structure Name Drugbank ID
0.4959 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
0.4739 Ispinesib DB06188
0.4718 Riociguat DB08931
0.4712 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4703 MK-0249 DB11910
0.4701 ATX-914 DB12673
0.4625 Tepotinib DB15133
0.4583 Risdiplam DB15305
0.4570 Vericiguat DB15456
0.4538 Merestinib DB12381
0.4530 Decoglurant DB11923
0.4523 Dilmapimod DB12140
0.4487 MK-0893 DB12044
0.4449 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4444 Filgotinib DB14845