iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 521

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccccc2F)c1=O
  • InChi: 
    InChI=1S/C21H13F4N5O/c1-29-19-13(10-26-29)18-16(20(31)30(28-18)15-8-3-2-7-14(15)22)17(27-19)11-5-4-6-12(9-11)21(23,24)25/h2-10,28H,1H3
  • InChiKey: 
    RKMNSKWAEKXLLQ-UHFFFAOYSA-N

External links


168318191

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. 6e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.13
TPSA 63.05
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 6e CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4790 Riociguat DB08931
0.4724 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4667 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
0.4634 Vericiguat DB15456
0.4589 Dilmapimod DB12140
0.4582 ATX-914 DB12673
0.4569 Tepotinib DB15133
0.4533 Decoglurant DB11923
0.4531 Risdiplam DB15305
0.4516 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4507 MK-0249 DB11910
0.4427 Merestinib DB12381
0.4416 Ravoxertinib DB15281
0.4328 ABT-288 DB15192
0.4225 EVT-101 DB05956