iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 444

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2cccc(c2)C(=O)NCc2ccccc2)c1=O
  • InChi: 
    InChI=1S/C29H21F3N6O2/c1-37-26-22(16-34-37)25-23(24(35-26)18-9-5-11-20(13-18)29(30,31)32)28(40)38(36-25)21-12-6-10-19(14-21)27(39)33-15-17-7-3-2-4-8-17/h2-14,16,36H,15H2,1H3,(H,33,39)
  • InChiKey: 
    QFPRWIIOUDZHTH-UHFFFAOYSA-N

External links


12096167

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. 35q

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 542.17 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 5.79
TPSA 92.15
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 35q CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.92
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