iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1193

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1ccc3sccc3c1)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C22H14FN5OS/c1-27-21-16(11-24-27)20-18(22(29)28(26-20)15-4-2-3-14(23)10-15)19(25-21)13-5-6-17-12(9-13)7-8-30-17/h2-11,26H,1H3
  • InChiKey: 
    DYAXPQONHBRWGO-UHFFFAOYSA-N

External links


168317863

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. 15b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.98 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 415.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.13
TPSA 63.05
RB 2
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 15b CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.98
Ta Structure Name Drugbank ID
0.4890 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4792 Riociguat DB08931
0.4637 Vericiguat DB15456
0.4581 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4522 ATX-914 DB12673
0.4407 Dilmapimod DB12140
0.4389 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4328 Tepotinib DB15133
0.4319 Merestinib DB12381
0.4257 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
0.4237 Neflamapimod DB07138
0.4237 Ravoxertinib DB15281
0.4204 Risdiplam DB15305
0.4195 ABT-288 DB15192
0.4170 MK-6186 DB12999