iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 220

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)N(=O)=O)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • IUPAC name: 
    2-(3-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-3-one
  • InChi: 
    InChI=1S/C20H13FN6O3/c1-25-19-15(10-22-25)18-16(17(23-19)11-4-2-7-14(8-11)27(29)30)20(28)26(24-18)13-6-3-5-12(21)9-13/h2-10,24H,1H3
  • InChiKey: 
    VCPPGYMUZGKKJO-UHFFFAOYSA-N

External links


10294628
8470096

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. 6q

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 8.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.10 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.20
TPSA 108.87
RB 3
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 6q CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.40
Ta Structure Name Drugbank ID
0.4911 ATX-914 DB12673
0.4792 Riociguat DB08931
0.4779 Merestinib DB12381
0.4637 Vericiguat DB15456
0.4609 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
0.4592 Dilmapimod DB12140
0.4581 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4546 Ravoxertinib DB15281
0.4535 Risdiplam DB15305
0.4520 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4421 Neflamapimod DB07138
0.4328 Tepotinib DB15133
0.4313 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4312 Zenarestat DB02132
0.4292 Rilematovir DB15672