iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 113

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(Br)c1)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C20H13BrFN5O/c1-26-19-15(10-23-26)18-16(17(24-19)11-4-2-5-12(21)8-11)20(28)27(25-18)14-7-3-6-13(22)9-14/h2-10,25H,1H3
  • InChiKey: 
    YQTWQTNGIZDXFE-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. 6r

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 437.03 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.03
TPSA 63.05
RB 2
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 6r CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.4914 Riociguat DB08931
0.4775 ATX-914 DB12673
0.4752 Vericiguat DB15456
0.4721 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4717 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4538 Merestinib DB12381
0.4522 Dilmapimod DB12140
0.4481 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
0.4444 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4410 Neflamapimod DB07138
0.4410 Ravoxertinib DB15281
0.4352 TRIAZOLOPYRIMIDINE DB04669
0.4322 ABT-288 DB15192
0.4316 Tepotinib DB15133
0.4292 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210