iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 577

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(C(O)=O)c(F)c2)c1=O
  • InChi: 
    InChI=1S/C22H13F4N5O3/c1-30-19-14(9-27-30)18-16(17(28-19)10-3-2-4-11(7-10)22(24,25)26)20(32)31(29-18)12-5-6-13(21(33)34)15(23)8-12/h2-9,29H,1H3,(H,33,34)
  • InChiKey: 
    LSDYSMMYUOXPQK-UHFFFAOYSA-N

External links


168318165

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. 36c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.68 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 471.10 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.59
TPSA 100.35
RB 4
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 36c CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.68
Ta Structure Name Drugbank ID
0.5062 Riociguat DB08931
0.4900 Vericiguat DB15456
0.4681 ATX-914 DB12673
0.4640 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
0.4622 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4619 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4577 Merestinib DB12381
0.4564 Dilmapimod DB12140
0.4458 Ravoxertinib DB15281
0.4457 Risdiplam DB15305
0.4449 Decoglurant DB11923
0.4356 MK-0249 DB11910
0.4309 Tepotinib DB15133
0.4292 Telmisartan DB00966
0.4286 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210