iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1976

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
  • IUPAC name: 
    4-(2,4-dichlorophenoxy)-3-hydroxybenzoic acid
  • InChi: 
    InChI=1S/C13H8Cl2O4/c14-8-2-4-11(9(15)6-8)19-12-3-1-7(13(17)18)5-10(12)16/h1-6,16H,(H,17,18)
  • InChiKey: 
    KUJXLYCFJYCPHN-UHFFFAOYSA-N

External links


23656593
CHEMBL240808

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 8.52 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 297.98 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.04
TPSA 69.59
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 7 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.59
10.1021/jm0700159 7 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 7.57
10.1021/jm0700159 7 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 8.52
Ta Structure Name Drugbank ID
0.6667 Vanillic acid DB02130
0.6202 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.6197 Methyl vanillate DB08711
0.6190 P-Anisic Acid DB02795
0.6032 3,4-Dihydroxybenzoic Acid DB03946
0.6000 Triclosan DB08604
0.5867 SYRINGATE DB08589
0.5393 KB-141 DB03176
0.5385 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID DB04598
0.5385 Vanillyl alcohol DB12087
0.5325 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781
0.5303 2,3-Dihydroxy-Benzoic Acid DB01672
0.5250 Diclofop-methyl DB13918
0.5238 4-hydroxybenzoic acid DB04242
0.5139 Apocynin DB12618