iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 588

Identifiers

  • Canonical SMILES: 
    CN(Cc1ccccc1)C(=O)c1cccc(c1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C30H23F3N6O2/c1-37(17-18-8-4-3-5-9-18)28(40)20-11-7-13-22(15-20)39-29(41)24-25(19-10-6-12-21(14-19)30(31,32)33)35-27-23(26(24)36-39)16-34-38(27)2/h3-16,36H,17H2,1-2H3
  • InChiKey: 
    DIZZXAXAPODBAM-UHFFFAOYSA-N

External links


168318162

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. 35r

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 556.18 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.01
TPSA 83.36
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 35r CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.74
Ta Structure Name Drugbank ID
0.4960 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
0.4719 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4706 ATX-914 DB12673
0.4664 Riociguat DB08931
0.4656 Merestinib DB12381
0.4644 Risdiplam DB15305
0.4599 Decoglurant DB11923
0.4521 Vericiguat DB15456
0.4512 Tepotinib DB15133
0.4512 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4458 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4435 Ispinesib DB06188
0.4414 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4405 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4370 TAS-116 DB14876