iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1725

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(cc2o1)N1CCOCC1
  • IUPAC name: 
    2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(morpholin-4-yl)chromen-4-one
  • InChi: 
    InChI=1S/C19H17NO6/c21-13-2-1-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)26-17)20-3-5-25-6-4-20/h1-2,7-10,21-23H,3-6H2
  • InChiKey: 
    JXEJTHPNNOJYJU-UHFFFAOYSA-N

External links


90643989
CHEMBL3288945

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. 3c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.80 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 355.11 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.60
TPSA 99.46
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 3c PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.80
Ta Structure Name Drugbank ID
0.6772 Tricetin DB08230
0.6772 Luteolin DB15584
0.6541 Diosmetin DB11259
0.6299 Apigenin DB07352
0.6250 Fisetin DB07795
0.6187 Quercetin DB04216
0.6187 Myricetin DB02375
0.6063 Chrysin DB15581
0.6029 Hispidulin DB14008
0.5882 Recoflavone DB12058
0.5797 Kaempherol DB01852
0.5586 Efloxate DB13333
0.5276 Quercetin-3'-O-phosphate DB12937
0.5206 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone DB01838
0.5161 beta-Naphthoflavone DB06732