iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 548

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1)-n1[nH]c2c3cn[nH]c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C20H11F4N5O/c21-12-4-6-13(7-5-12)29-19(30)15-16(10-2-1-3-11(8-10)20(22,23)24)26-18-14(9-25-27-18)17(15)28-29/h1-9,28H,(H,25,26,27)
  • InChiKey: 
    WYPGGKDHKWVSES-UHFFFAOYSA-N

External links


168318172

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. 29

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 413.09 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.01
TPSA 73.91
RB 3
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 29 CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.4780 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4719 Riociguat DB08931
0.4651 Decoglurant DB11923
0.4635 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4591 Ravoxertinib DB15281
0.4561 Vericiguat DB15456
0.4509 Dilmapimod DB12140
0.4488 MK-0249 DB11910
0.4458 Risdiplam DB15305
0.4425 Tepotinib DB15133
0.4375 ABT-288 DB15192
0.4369 ATX-914 DB12673
0.4360 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4346 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
0.4340 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210