iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 975

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cc(ccc1Cl)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C23H15ClF3N5O3/c1-31-20-15(10-28-31)19-17(18(29-20)11-4-3-5-12(8-11)23(25,26)27)21(33)32(30-19)13-6-7-16(24)14(9-13)22(34)35-2/h3-10,30H,1-2H3
  • InChiKey: 
    SEMVYIWHEFVUCL-UHFFFAOYSA-N

External links


168317928

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. 35e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 501.08 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.60
TPSA 89.35
RB 5
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 35e CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.92
Ta Structure Name Drugbank ID
0.4552 Riociguat DB08931
0.4527 ATX-914 DB12673
0.4516 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4490 Butafenacil DB15261
0.4481 Decoglurant DB11923
0.4458 Tepotinib DB15133
0.4432 Risdiplam DB15305
0.4415 Vericiguat DB15456
0.4275 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
0.4228 Merestinib DB12381
0.4206 MK-0249 DB11910
0.4191 GSK-2636771 DB11795
0.4170 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4161 MK-1775 DB11740
0.4154 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606