iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1322

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(OCc3ccccc3)cc2)c1=O
  • InChi: 
    InChI=1S/C28H20F3N5O2/c1-35-26-22(15-32-35)25-23(24(33-26)18-8-5-9-19(14-18)28(29,30)31)27(37)36(34-25)20-10-12-21(13-11-20)38-16-17-6-3-2-4-7-17/h2-15,34H,16H2,1H3
  • InChiKey: 
    QVKDGDDQFFVYHY-UHFFFAOYSA-N

External links


168318000

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. 6k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.16 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.56
TPSA 72.28
RB 6
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 6k CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.60
Ta Structure Name Drugbank ID
0.5000 MK-0249 DB11910
0.4912 ATX-914 DB12673
0.4701 Tepotinib DB15133
0.4585 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4494 Riociguat DB08931
0.4416 Decoglurant DB11923
0.4373 Risdiplam DB15305
0.4353 Vericiguat DB15456
0.4344 AZD-5423 DB12280
0.4324 Merestinib DB12381
0.4298 MK-6186 DB12999
0.4236 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4224 Voxelotor DB14975
0.4206 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
0.4184 Ravoxertinib DB15281