iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1188

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(Cl)c(c2)C(=O)NCc2ccc(O)c(O)c2)c1=O
  • InChi: 
    InChI=1S/C29H20ClF3N6O4/c1-38-26-19(13-35-38)25-23(24(36-26)15-3-2-4-16(10-15)29(31,32)33)28(43)39(37-25)17-6-7-20(30)18(11-17)27(42)34-12-14-5-8-21(40)22(41)9-14/h2-11,13,37,40-41H,12H2,1H3,(H,34,42)
  • InChiKey: 
    UDICXVSXQPGTDV-UHFFFAOYSA-N

External links


168317878

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. 35u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 608.12 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 5.79
TPSA 132.61
RB 6
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 35u CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.4715 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
0.4531 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4484 Risdiplam DB15305
0.4440 Merestinib DB12381
0.4440 Riociguat DB08931
0.4422 Decoglurant DB11923
0.4409 ATX-914 DB12673
0.4382 CE-224535 DB12113
0.4346 Tepotinib DB15133
0.4325 Ispinesib DB06188
0.4323 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.4323 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4312 Vericiguat DB15456
0.4235 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4225 TAS-116 DB14876