iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1971

Identifiers

  • Canonical SMILES: 
    Oc1cc(C=O)ccc1Oc1ccc(Cl)cc1Cl
  • IUPAC name: 
    4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
  • InChi: 
    InChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H
  • InChiKey: 
    GKHZEXMYTPRFKV-UHFFFAOYSA-N

External links


23656594
CHEMBL240804
FT1

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 7.86 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 281.99 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 4.09
TPSA 46.53
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 2 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 6.28
10.1021/jm0700159 2 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 7.86
10.1021/jm0700159 2 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 6.28
Ta Structure Name Drugbank ID
0.6842 Triclosan DB08604
0.5781 Apocynin DB12618
0.5614 Soneclosan DB04393
0.5542 KB-141 DB03176
0.5493 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781
0.5454 Protocatechualdehyde DB11268
0.5454 Vanillic acid DB02130
0.5405 Diclofop-methyl DB13918
0.5385 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.5213 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL DB07287
0.5190 Fenofibric acid DB13873
0.5161 P-Anisic Acid DB02795
0.5143 5-PENTYL-2-PHENOXYPHENOL DB07178
0.5070 Methyl vanillate DB08711
0.4915 2-chloro-4,5-dimethylphenol DB15658