iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1051

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(O)=O)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C21H14FN5O3/c1-26-19-15(10-23-26)18-16(17(24-19)11-4-2-5-12(8-11)21(29)30)20(28)27(25-18)14-7-3-6-13(22)9-14/h2-10,25H,1H3,(H,29,30)
  • InChiKey: 
    TYLLBOCDKUXAKC-UHFFFAOYSA-N

External links


168318099

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. 6s

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 403.11 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.91
TPSA 100.35
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 6s CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.14
Ta Structure Name Drugbank ID
0.5021 Riociguat DB08931
0.4857 Vericiguat DB15456
0.4703 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4698 Dilmapimod DB12140
0.4693 ATX-914 DB12673
0.4590 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
0.4585 Merestinib DB12381
0.4462 Risdiplam DB15305
0.4434 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4430 Tepotinib DB15133
0.4358 Telmisartan DB00966
0.4340 Ravoxertinib DB15281
0.4312 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4292 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4291 TAS-116 DB14876