iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1670

Identifiers

  • Common name: NPD177
  • Canonical SMILES: 
    Oc1cc(O)c(C(=O)C=Cc2cccc(O)c2O)c(O)c1
  • IUPAC name: 
    (2E)-3-(2,3-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
  • InChi: 
    InChI=1S/C15H12O6/c16-9-6-12(19)14(13(20)7-9)10(17)5-4-8-2-1-3-11(18)15(8)21/h1-7,16,18-21H
  • InChiKey: 
    QKOLNBKUBWORFA-UHFFFAOYSA-N

External links


75026045
CHEMBL243619

External search

Bibliography (1)

Publication Name
Hu G, Li X, Zhang X, Li Y, Ma L, Yang LM, Liu G, Li W, Huang J, Shen X, Hu L, Zheng YT, Tang Y. . Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. Journal of medicinal chemistry. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.59 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 288.06 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP 3.67
TPSA 118.22
RB 3
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 1 0 1
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23046280 11 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.59
23046280 11 PSIP1
O75475
Cellular assay inhibtion of syncytia formation C8166 pEC50 (half maximal effective concentration, -log10) 4.57
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
23046280 11 MTT assay C8166 None no
Ta Structure Name Drugbank ID
0.8611 Isoliquiritigenin DB03285
0.7654 Dihydroxymethoxychalcone DB14122
0.7046 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one DB07500
0.6966 Xanthohumol DB15359
0.5688 Sofalcone DB05197
0.5395 Tapinarof DB06083
0.5301 2-Hydroxybenzalpyruvate DB08636
0.5294 Flaviolin DB02521
0.5256 2,4-Dihydroxy-Trans Cinnamic Acid DB01704
0.5185 Dienestrol DB00890
0.5128 3,4-Dihydroxycinnamic Acid DB01880
0.5086 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE DB07230
0.5077 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE DB07775
0.4937 Diethylstilbestrol DB00255
0.4935 trans-2-hydroxycinnamic acid DB01650