iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1936

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1
  • IUPAC name: 
    3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol
  • InChi: 
    InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
  • InChiKey: 
    YCYDXOVJXVALHY-UHFFFAOYSA-N

External links


97032
CHEMBL83116
PCQ
DB03346

External search

Bibliography (1)

Publication Name
Purkey HE, Palaninathan SK, Kent KC, Smith C, Safe SH, Sacchettini JC, Kelly JW. . Hydroxylated polychlorinated biphenyls selectively bind transthyretin in blood and inhibit amyloidogenesis: rationalizing rodent PCB toxicity. Chemistry & biology. 18

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 8.49 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 321.91 g/mol
HBA 2
HBD 2
HBA + HBD 4
AlogP 5.43
TPSA 46.12
RB 1
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15610856 18 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd1 pKd (dissociation constant, -log10) 8.49
15610856 18 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd2 pKd (dissociation constant, -log10) 8.49
Ta Structure Name Drugbank ID
1.0000 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol DB03346
0.8537 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL DB07119
0.6591 2-chloro-4,5-dimethylphenol DB15658
0.6000 2',6'-Dichloro-Biphenyl-2,6-Diol DB03259
0.5778 3,4-Biphenyldiol DB07478
0.5636 2'-Chloro-Biphenyl-2,3-Diol DB01925
0.5556 Chloroxylenol DB11121
0.5072 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID DB07047
0.5000 2-Chlorophenol DB03110
0.5000 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME DB07150
0.5000 3,5-dibromobiphenyl-4-ol DB08102
0.4898 Biphenyl-2,3-Diol DB02923
0.4821 Dichlorophen DB11396
0.4750 P-Cresol DB01688
0.4634 Parachlorophenol DB13154