iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1554

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(C(=O)N3CCOCC3)c(F)c2)c1=O
  • InChi: 
    InChI=1S/C26H20F4N6O3/c1-34-23-18(13-31-34)22-20(21(32-23)14-3-2-4-15(11-14)26(28,29)30)25(38)36(33-22)16-5-6-17(19(27)12-16)24(37)35-7-9-39-10-8-35/h2-6,11-13,33H,7-10H2,1H3
  • InChiKey: 
    QVLWRKSSWNACPZ-UHFFFAOYSA-N

External links


168317948

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. 36k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 540.15 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.21
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 36k CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.51
Ta Structure Name Drugbank ID
0.4980 Riociguat DB08931
0.4829 Vericiguat DB15456
0.4684 Merestinib DB12381
0.4636 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
0.4506 Dilmapimod DB12140
0.4498 ATX-914 DB12673
0.4375 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4356 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4348 Ravoxertinib DB15281
0.4337 Decoglurant DB11923
0.4329 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4306 Risdiplam DB15305
0.4297 Ispinesib DB06188
0.4286 GSK-2636771 DB11795
0.4268 AZD-5423 DB12280