iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 76

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(C(=O)Nc3ccc(CCO)cc3)c(F)c2)c1=O
  • InChi: 
    InChI=1S/C30H22F4N6O3/c1-39-27-22(15-35-39)26-24(25(37-27)17-3-2-4-18(13-17)30(32,33)34)29(43)40(38-26)20-9-10-21(23(31)14-20)28(42)36-19-7-5-16(6-8-19)11-12-41/h2-10,13-15,38,41H,11-12H2,1H3,(H,36,42)
  • InChiKey: 
    ZOZXUGMEIQJOIS-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. 36s

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 590.17 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 5.75
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 36s CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.19
Ta Structure Name Drugbank ID
0.5136 Riociguat DB08931
0.5000 Merestinib DB12381
0.4981 Vericiguat DB15456
0.4904 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
0.4779 ATX-914 DB12673
0.4682 Ravoxertinib DB15281
0.4667 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4660 Risdiplam DB15305
0.4558 AMG-510 DB15569
0.4552 Dilmapimod DB12140
0.4521 Lorecivivint DB14883
0.4448 TAS-116 DB14876
0.4440 E-6005 DB12776
0.4423 Abemaciclib DB12001
0.4384 MK-1775 DB11740