iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1973

Identifiers

  • Canonical SMILES: 
    OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
  • IUPAC name: 
    2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol
  • InChi: 
    InChI=1S/C13H10Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,16-17H,7H2
  • InChiKey: 
    GILJPGZIIDINED-UHFFFAOYSA-N

External links


23656595
CHEMBL240806
FT3

External search

Bibliography (1)

Publication Name
Gupta Sarika, Chhibber Manmohan, Sinha Sharmistha, Surolia Avadhesha. . Design of Mechanism-Based Inhibitors of Transthyretin Amyloidosis:  Studies with Biphenyl Ethers and New Structural Templates Journal of Medicinal Chemistry. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 9.52 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 284.00 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 3.61
TPSA 49.69
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 4 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.87
10.1021/jm0700159 4 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 9.52
10.1021/jm0700159 4 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 4.86
Ta Structure Name Drugbank ID
0.6724 Triclosan DB08604
0.6034 Vanillyl alcohol DB12087
0.5606 Vanillic acid DB02130
0.5517 Soneclosan DB04393
0.5513 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.5476 KB-141 DB03176
0.5417 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781
0.5333 Diclofop-methyl DB13918
0.5323 P-Anisic Acid DB02795
0.5211 Methyl vanillate DB08711
0.5158 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL DB07287
0.5070 5-PENTYL-2-PHENOXYPHENOL DB07178
0.4933 SYRINGATE DB08589
0.4921 3,4-Dihydroxybenzoic Acid DB03946
0.4833 2-chloro-4,5-dimethylphenol DB15658