iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 451

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(cc1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C23H16F3N5O3/c1-30-20-16(11-27-30)19-17(18(28-20)13-4-3-5-14(10-13)23(24,25)26)21(32)31(29-19)15-8-6-12(7-9-15)22(33)34-2/h3-11,29H,1-2H3
  • InChiKey: 
    QPXFMWQAORRHBW-UHFFFAOYSA-N

External links


168318210

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. 36d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.51 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 36d CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.51
Ta Structure Name Drugbank ID
0.4850 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4833 Riociguat DB08931
0.4823 ATX-914 DB12673
0.4677 Vericiguat DB15456
0.4646 Decoglurant DB11923
0.4558 MK-0249 DB11910
0.4553 Tepotinib DB15133
0.4531 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
0.4517 Risdiplam DB15305
0.4511 Dilmapimod DB12140
0.4500 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4424 Telmisartan DB00966
0.4414 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4400 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4384 ABT-288 DB15192