iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 218

Identifiers

  • Canonical SMILES: 
    COc1cc(CNC(=O)c2cc(ccc2Cl)-n2[nH]c3c4cnn(C)c4nc(-c4cccc(c4)C(F)(F)F)c3c2=O)ccc1O
  • InChi: 
    InChI=1S/C30H22ClF3N6O4/c1-39-27-20(14-36-39)26-24(25(37-27)16-4-3-5-17(11-16)30(32,33)34)29(43)40(38-26)18-7-8-21(31)19(12-18)28(42)35-13-15-6-9-22(41)23(10-15)44-2/h3-12,14,38,41H,13H2,1-2H3,(H,35,42)
  • InChiKey: 
    IJFMOURLOBWRKH-UHFFFAOYSA-N

External links


168318273

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. 35v

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 622.13 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 5.93
TPSA 121.61
RB 7
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 35v CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.26
Ta Structure Name Drugbank ID
0.4702 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
0.4588 Merestinib DB12381
0.4514 ATX-914 DB12673
0.4462 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4425 Risdiplam DB15305
0.4380 Riociguat DB08931
0.4375 CE-224535 DB12113
0.4340 Tepotinib DB15133
0.4302 Decoglurant DB11923
0.4280 Garenoxacin DB06160
0.4264 Ispinesib DB06188
0.4255 Vericiguat DB15456
0.4222 TAS-116 DB14876
0.4212 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.4210 MK-0249 DB11910