iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 152

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(Cl)c(c2)C(O)=O)c1=O
  • IUPAC name: 
    2-chloro-5-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzoic acid
  • InChi: 
    InChI=1S/C22H13ClF3N5O3/c1-30-19-14(9-27-30)18-16(17(28-19)10-3-2-4-11(7-10)22(24,25)26)20(32)31(29-18)12-5-6-15(23)13(8-12)21(33)34/h2-9,29H,1H3,(H,33,34)
  • InChiKey: 
    FJPLTDDJOOICKB-UHFFFAOYSA-N

External links


22474691
11407083

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. 35b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 8.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.07 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.94
TPSA 100.35
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 35b CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.4623 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4576 Decoglurant DB11923
0.4561 ATX-914 DB12673
0.4528 Riociguat DB08931
0.4515 Risdiplam DB15305
0.4490 Tepotinib DB15133
0.4389 Vericiguat DB15456
0.4358 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
0.4286 Butafenacil DB15261
0.4256 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4254 Merestinib DB12381
0.4236 MK-0249 DB11910
0.4236 Telmisartan DB00966
0.4235 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.4234 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054