iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 422

Identifiers

  • Canonical SMILES: 
    COCCCNC(=O)c1cccc(c1)-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)15-6-3-8-17(12-15)26(27,28)29)25(37)35(33-22)18-9-4-7-16(13-18)24(36)30-10-5-11-38-2/h3-4,6-9,12-14,33H,5,10-11H2,1-2H3,(H,30,36)
  • InChiKey: 
    LZQIDMUDVORVHD-UHFFFAOYSA-N

External links


168318218

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. 35g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.74 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 35g CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.74
Ta Structure Name Drugbank ID
0.4960 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
0.4786 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4696 Tepotinib DB15133
0.4649 Risdiplam DB15305
0.4607 Merestinib DB12381
0.4590 ATX-914 DB12673
0.4585 MK-0249 DB11910
0.4556 Riociguat DB08931
0.4546 Decoglurant DB11923
0.4454 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4444 Ispinesib DB06188
0.4420 Vericiguat DB15456
0.4385 MK-0893 DB12044
0.4361 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4353 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583