iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1722

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1O)-c1oc2cc(cc(O)c2c(=O)c1O)N1CCOCC1
  • IUPAC name: 
    2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(morpholin-4-yl)chromen-4-one
  • InChi: 
    InChI=1S/C19H17NO7/c21-12-2-1-10(7-13(12)22)19-18(25)17(24)16-14(23)8-11(9-15(16)27-19)20-3-5-26-6-4-20/h1-2,7-9,21-23,25H,3-6H2
  • InChiKey: 
    QRVYTBLYTRAQEA-UHFFFAOYSA-N

External links


90643992
CHEMBL3288713

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. 1c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.01 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 371.10 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 2.35
TPSA 119.69
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 1c PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.7050 Quercetin DB04216
0.7050 Myricetin DB02375
0.7007 Fisetin DB07795
0.6547 Kaempherol DB01852
0.6187 Tricetin DB08230
0.6187 Luteolin DB15584
0.6012 Quercetin-3'-O-phosphate DB12937
0.6000 Diosmetin DB11259
0.5755 Apigenin DB07352
0.5646 Hispidulin DB14008
0.5598 5,7,2���-trihydroxy-6,8-dimethoxyflavone DB13983
0.5540 Chrysin DB15581
0.5454 Recoflavone DB12058
0.5402 Icaritin DB12672
0.5220 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE DB07024