iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 269

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(Cl)c(c2)C(=O)Nc2cccc(CO)c2)c1=O
  • InChi: 
    InChI=1S/C29H20ClF3N6O3/c1-38-26-21(13-34-38)25-23(24(36-26)16-5-3-6-17(11-16)29(31,32)33)28(42)39(37-25)19-8-9-22(30)20(12-19)27(41)35-18-7-2-4-15(10-18)14-40/h2-13,37,40H,14H2,1H3,(H,35,41)
  • InChiKey: 
    BUIIMESBGVYSOD-UHFFFAOYSA-N

External links


168318256

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. 35w

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 592.12 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 5.92
TPSA 112.38
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 35w CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.4779 Merestinib DB12381
0.4660 Risdiplam DB15305
0.4624 Riociguat DB08931
0.4569 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
0.4500 E-6005 DB12776
0.4489 Vericiguat DB15456
0.4427 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4423 Tepotinib DB15133
0.4412 Zaleplon DB00962
0.4387 Decoglurant DB11923
0.4375 ATX-914 DB12673
0.4348 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4318 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide DB07179
0.4286 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4280 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531