iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 3

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1ccccc1)c1c2[nH]n(-c2ccc(Cl)cc2)c1=O
  • InChi: 
    InChI=1S/C20H14ClN5O/c1-25-19-15(11-22-25)18-16(17(23-19)12-5-3-2-4-6-12)20(27)26(24-18)14-9-7-13(21)8-10-14/h2-11,24H,1H3
  • InChiKey: 
    JVMVERZOOQABAE-UHFFFAOYSA-N

External search

Bibliography (2)

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. 6x
Hu L, Magesh S, Chen L, Wang L, Lewis TA, Chen Y, Khodier C, Inoyama D, Beamer LJ, Emge TJ, Shen J, Kerrigan JE, Kong AN, Dandapani S, Palmer M, Schreiber SL, Munoz B. . Discovery of a small-molecule inhibitor and cellular probe of Keap1-Nrf2 protein-protein interaction. Bioorganic & medicinal chemistry letters. 12a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 5.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.72
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
2 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
12788368 6x CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.74
Ta Structure Name Drugbank ID
0.5307 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4857 ATX-914 DB12673
0.4605 Riociguat DB08931
0.4533 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.4533 MK-6186 DB12999
0.4506 Antipyrine DB01435
0.4500 Tepotinib DB15133
0.4497 Methaqualone DB04833
0.4471 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4462 ABT-288 DB15192
0.4451 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07712
0.4449 Vericiguat DB15456
0.4433 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4418 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4404 Ravoxertinib DB15281