iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1213

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2cccc(c2)C(=O)N2CCc3ccccc3C2)c1=O
  • InChi: 
    InChI=1S/C31H23F3N6O2/c1-38-28-24(16-35-38)27-25(26(36-28)19-8-4-10-22(14-19)31(32,33)34)30(42)40(37-27)23-11-5-9-20(15-23)29(41)39-13-12-18-6-2-3-7-21(18)17-39/h2-11,14-16,37H,12-13,17H2,1H3
  • InChiKey: 
    NZNTXWDUNAYTSK-UHFFFAOYSA-N

External links


168317826

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. 35s

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 568.18 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.05
TPSA 83.36
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 35s CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4942 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
0.4640 ATX-914 DB12673
0.4546 Merestinib DB12381
0.4531 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4516 Garenoxacin DB06160
0.4484 Risdiplam DB15305
0.4440 Riociguat DB08931
0.4440 Ispinesib DB06188
0.4435 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4429 TAS-116 DB14876
0.4402 Tepotinib DB15133
0.4375 Talnetant DB06429
0.4365 Decoglurant DB11923
0.4360 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4312 Vericiguat DB15456