iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 750

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cc(Cl)cc(Cl)c1)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • IUPAC name: 
    4-(3,5-dichlorophenyl)-2-(3-fluorophenyl)-6-methyl-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-3-one
  • InChi: 
    InChI=1S/C20H12Cl2FN5O/c1-27-19-15(9-24-27)18-16(17(25-19)10-5-11(21)7-12(22)6-10)20(29)28(26-18)14-4-2-3-13(23)8-14/h2-9,26H,1H3
  • InChiKey: 
    OUSADVHOECOJCJ-UHFFFAOYSA-N

External links


20792005
19628817

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. 15a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.04 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.46
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 15a CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.40
Ta Structure Name Drugbank ID
0.4948 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4914 Riociguat DB08931
0.4813 Vericiguat DB15456
0.4643 ATX-914 DB12673
0.4537 Neflamapimod DB07138
0.4522 Dilmapimod DB12140
0.4480 Merestinib DB12381
0.4475 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4474 Ravoxertinib DB15281
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
0.4316 Tepotinib DB15133
0.4299 Zenarestat DB02132
0.4286 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4280 MK-6186 DB12999