iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1731

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)-c1coc2cc(cc(O)c2c1=O)N1CCOCC1
  • IUPAC name: 
    5-hydroxy-3-(4-hydroxyphenyl)-7-(morpholin-4-yl)chromen-4-one
  • InChi: 
    InChI=1S/C19H17NO5/c21-14-3-1-12(2-4-14)15-11-25-17-10-13(20-5-7-24-8-6-20)9-16(22)18(17)19(15)23/h1-4,9-11,21-22H,5-8H2
  • InChiKey: 
    DQIWDDWTTROUFW-UHFFFAOYSA-N

External links


86291005
CHEMBL3288956

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. 7c

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 3.27
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 7c PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.77
Ta Structure Name Drugbank ID
0.6491 Genistein DB01645
0.6460 Daidzein DB13182
0.6302 Biochanin A DB15334
0.6296 LY-294002 DB02656
0.6271 Formononetin DB15335
0.6218 Isoformononetin DB04202
0.5935 Ipriflavone DB13618
0.5446 Isoflavone DB12007
0.4756 Daidzin DB02115
0.4338 Apigenin DB07352
0.4286 Puerarin DB12290
0.4238 Rhodamine 6G DB03825
0.4222 Chrysin DB15581
0.4189 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone DB01838
0.4155 Tricetin DB08230