iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1599

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccccc2C(C)(C)C)c1=O
  • InChi: 
    InChI=1S/C25H22F3N5O/c1-24(2,3)17-10-5-6-11-18(17)33-23(34)19-20(14-8-7-9-15(12-14)25(26,27)28)30-22-16(21(19)31-33)13-29-32(22)4/h5-13,31H,1-4H3
  • InChiKey: 
    SKLGYHOMBPPXCH-UHFFFAOYSA-N

External links


168317808

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. 6i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 465.18 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.54
TPSA 63.05
RB 4
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 6i CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.4933 ATX-914 DB12673
0.4677 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4655 Tepotinib DB15133
0.4622 Decoglurant DB11923
0.4568 Riociguat DB08931
0.4502 Ravoxertinib DB15281
0.4496 Risdiplam DB15305
0.4474 MK-1775 DB11740
0.4465 MK-0249 DB11910
0.4436 TAS-116 DB14876
0.4422 Vericiguat DB15456
0.4409 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4380 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.4364 Dilmapimod DB12140
0.4339 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07712