iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1077

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1ccc3OCOc3c1)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C21H14FN5O3/c1-26-20-14(9-23-26)19-17(21(28)27(25-19)13-4-2-3-12(22)8-13)18(24-20)11-5-6-15-16(7-11)30-10-29-15/h2-9,25H,10H2,1H3
  • InChiKey: 
    UJJLTAKKBBQNRE-UHFFFAOYSA-N

External links


168317915

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. 15d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.53 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 403.11 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 3.88
TPSA 81.51
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 15d CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.53
Ta Structure Name Drugbank ID
0.4722 Berberine DB04115
0.4680 Riociguat DB08931
0.4615 Merestinib DB12381
0.4599 ATX-914 DB12673
0.4591 Vericiguat DB15456
0.4361 AZD-5423 DB12280
0.4326 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4321 Neflamapimod DB07138
0.4309 Dilmapimod DB12140
0.4292 Tepotinib DB15133
0.4280 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
0.4256 MK-6186 DB12999
0.4254 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08053
0.4210 MK-0249 DB11910
0.4204 Ravoxertinib DB15281