iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 543

Identifiers

  • Canonical SMILES: 
    COCCCNC(=O)c1ccc(cc1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C26H23F3N6O3/c1-34-23-19(14-31-34)22-20(21(32-23)16-5-3-6-17(13-16)26(27,28)29)25(37)35(33-22)18-9-7-15(8-10-18)24(36)30-11-4-12-38-2/h3,5-10,13-14,33H,4,11-12H2,1-2H3,(H,30,36)
  • InChiKey: 
    CMZPWMJLWIGGLL-UHFFFAOYSA-N

External links


168318176

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. 36h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 524.18 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 4.08
TPSA 101.38
RB 8
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 36h CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.4919 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
0.4798 Riociguat DB08931
0.4794 MK-0249 DB11910
0.4737 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4723 ATX-914 DB12673
0.4708 Tepotinib DB15133
0.4698 Ispinesib DB06188
0.4648 Vericiguat DB15456
0.4604 Risdiplam DB15305
0.4559 Merestinib DB12381
0.4553 Decoglurant DB11923
0.4511 MK-0893 DB12044
0.4486 Dilmapimod DB12140
0.4483 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4410 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534