iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1668

Identifiers

  • Common name: NPD170
  • Canonical SMILES: 
    Oc1ccc(C(=O)C=Cc2ccccc2Cl)c(O)c1
  • IUPAC name: 
    (2E)-3-(2-chlorophenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
  • InChi: 
    InChI=1S/C15H11ClO3/c16-13-4-2-1-3-10(13)5-8-14(18)12-7-6-11(17)9-15(12)19/h1-9,17,19H
  • InChiKey: 
    HUJPOSGMEWSBGX-UHFFFAOYSA-N

External links


76522939
CHEMBL1935203

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.49 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 274.04 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 4.54
TPSA 57.53
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 7 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.49
23046280 7 PSIP1
O75475
Cellular assay inhibtion of syncytia formation C8166 pEC50 (half maximal effective concentration, -log10) 5.74
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
23046280 7 MTT assay C8166 None no
Ta Structure Name Drugbank ID
0.8267 Isoliquiritigenin DB03285
0.7381 Dihydroxymethoxychalcone DB14122
0.6813 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one DB07500
0.6739 Xanthohumol DB15359
0.5676 Sofalcone DB05197
0.5000 Dienestrol DB00890
0.4860 Flaviolin DB02521
0.4757 BMS-181156 DB02466
0.4756 Diethylstilbestrol DB00255
0.4711 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE DB07230
0.4661 Elafibranor DB05187
0.4634 Tapinarof DB06083
0.4526 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE DB07775
0.4524 2,4-Dihydroxy-Trans Cinnamic Acid DB01704
0.4490 Dienestrol diacetate DB14668