iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1727

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(cc2o1)N1CCOCC1
  • IUPAC name: 
    5-hydroxy-2-(4-hydroxyphenyl)-7-(morpholin-4-yl)chromen-4-one
  • InChi: 
    InChI=1S/C19H17NO5/c21-14-3-1-12(2-4-14)17-11-16(23)19-15(22)9-13(10-18(19)25-17)20-5-7-24-8-6-20/h1-4,9-11,21-22H,5-8H2
  • InChiKey: 
    LZGFSHUZJKAICY-UHFFFAOYSA-N

External links


90643979
CHEMBL3288948

External search

Bibliography (1)

Publication Name
Li BW, Zhang FH, Serrao E, Chen H, Sanchez TW, Yang LM, Neamati N, Zheng YT, Wang H, Long YQ. . Design and discovery of flavonoid-based HIV-1 integrase inhibitors targeting both the active site and the interaction with LEDGF/p75. Bioorganic & medicinal chemistry. 4c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.77 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 339.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.90
TPSA 79.23
RB 2
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
24794743 4c PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.77
Ta Structure Name Drugbank ID
0.6612 Apigenin DB07352
0.6364 Chrysin DB15581
0.6299 Tricetin DB08230
0.6299 Luteolin DB15584
0.6183 Hispidulin DB14008
0.6090 Diosmetin DB11259
0.6061 Kaempherol DB01852
0.5809 Fisetin DB07795
0.5755 Quercetin DB04216
0.5755 Myricetin DB02375
0.5714 Efloxate DB13333
0.5490 Recoflavone DB12058
0.5429 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone DB01838
0.5424 beta-Naphthoflavone DB06732
0.5424 alpha-Naphthoflavone DB07453