iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1050

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)C(=O)c1ccc(cc1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C27H24F3N7O2/c1-34-10-12-36(13-11-34)25(38)16-6-8-19(9-7-16)37-26(39)21-22(17-4-3-5-18(14-17)27(28,29)30)32-24-20(23(21)33-37)15-31-35(24)2/h3-9,14-15,33H,10-13H2,1-2H3
  • InChiKey: 
    HVINNIVOFPHNKC-UHFFFAOYSA-N

External links


168318100

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. 36i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 535.19 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.14
TPSA 86.60
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 36i CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.4837 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
0.4751 Risdiplam DB15305
0.4718 Riociguat DB08931
0.4712 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4638 ATX-914 DB12673
0.4628 Vericiguat DB15456
0.4541 ABT-288 DB15192
0.4538 Merestinib DB12381
0.4530 Decoglurant DB11923
0.4523 Dilmapimod DB12140
0.4504 MK-0249 DB11910
0.4487 Ispinesib DB06188
0.4444 Tepotinib DB15133
0.4418 CCX-354 DB12963
0.4386 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534