iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 248

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)-c2ccccc2)c1=O
  • InChi: 
    InChI=1S/C27H18F3N5O/c1-34-25-21(15-31-34)24-22(23(32-25)18-8-5-9-19(14-18)27(28,29)30)26(36)35(33-24)20-12-10-17(11-13-20)16-6-3-2-4-7-16/h2-15,33H,1H3
  • InChiKey: 
    HDIHMXRUMDPQKQ-UHFFFAOYSA-N

External links


168318264

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. 6l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.41 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 485.15 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.64
TPSA 63.05
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 6l CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.41
Ta Structure Name Drugbank ID
0.5078 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4954 ATX-914 DB12673
0.4839 Decoglurant DB11923
0.4766 Riociguat DB08931
0.4686 MK-0249 DB11910
0.4680 Risdiplam DB15305
0.4670 Tepotinib DB15133
0.4623 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4609 Vericiguat DB15456
0.4588 ABT-288 DB15192
0.4561 Dilmapimod DB12140
0.4533 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4513 Ravoxertinib DB15281
0.4486 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4458 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