iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 916

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C28H23F3N6O4/c1-35-24-19(14-32-35)23-21(22(33-24)15-6-3-8-17(12-15)28(29,30)31)26(39)37(34-23)18-9-4-7-16(13-18)25(38)36-11-5-10-20(36)27(40)41-2/h3-4,6-9,12-14,20,34H,5,10-11H2,1-2H3/t20-/m0/s1
  • InChiKey: 
    LHYNORNDAIPVII-FQEVSTJZSA-N

External links


168318024

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. 35n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 564.17 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 4.53
TPSA 109.66
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 35n CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.4739 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
0.4571 Merestinib DB12381
0.4560 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4526 Meclinertant DB06455
0.4518 CE-224535 DB12113
0.4510 Risdiplam DB15305
0.4487 Tepotinib DB15133
0.4454 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4449 LY231514 tetra glu DB02223
0.4416 Riociguat DB08931
0.4405 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4401 Proglumetacin DB13527
0.4384 Alatrofloxacin DB09335
0.4358 Ispinesib DB06188
0.4348 GSK-2636771 DB11795