iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 240

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C#N)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C21H13FN6O/c1-27-20-16(11-24-27)19-17(18(25-20)13-5-2-4-12(8-13)10-23)21(29)28(26-19)15-7-3-6-14(22)9-15/h2-9,11,26H,1H3
  • InChiKey: 
    MZBCNTIPBPFKKG-UHFFFAOYSA-N

External links


168318260

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. 6p

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 384.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.11
TPSA 86.84
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 6p CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.30
Ta Structure Name Drugbank ID
0.4978 Riociguat DB08931
0.4889 Tepotinib DB15133
0.4813 Vericiguat DB15456
0.4721 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4708 ATX-914 DB12673
0.4522 Dilmapimod DB12140
0.4480 Merestinib DB12381
0.4444 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4362 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
0.4358 Risdiplam DB15305
0.4348 Ravoxertinib DB15281
0.4342 MK-6186 DB12999
0.4286 Neflamapimod DB07138
0.4250 ABT-288 DB15192
0.4233 MK-0249 DB11910