iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1482

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cccc(c1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • IUPAC name: 
    methyl 3-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzoate
  • InChi: 
    InChI=1S/C23H16F3N5O3/c1-30-20-16(11-27-30)19-17(18(28-20)12-5-3-7-14(9-12)23(24,25)26)21(32)31(29-19)15-8-4-6-13(10-15)22(33)34-2/h3-11,29H,1-2H3
  • InChiKey: 
    JNVUMZAHFVUKJB-UHFFFAOYSA-N

External links


10434735
8610161

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. 35d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 8.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.12 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.00
TPSA 89.35
RB 5
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 35d CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.10
Ta Structure Name Drugbank ID
0.4701 ATX-914 DB12673
0.4600 Riociguat DB08931
0.4592 Decoglurant DB11923
0.4583 Risdiplam DB15305
0.4571 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4564 Tepotinib DB15133
0.4457 Vericiguat DB15456
0.4427 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
0.4375 MK-0249 DB11910
0.4373 Merestinib DB12381
0.4353 GSK-2636771 DB11795
0.4328 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4311 Telmisartan DB00966
0.4247 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4245 MK-1775 DB11740