iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1979

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(Oc2ccccc2)c(O)c1
  • IUPAC name: 
    3-hydroxy-4-phenoxybenzoic acid
  • InChi: 
    InChI=1S/C13H10O4/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,14H,(H,15,16)
  • InChiKey: 
    KCIALBPOCOGYNE-UHFFFAOYSA-N

External links


22133420
CHEMBL241454
HKA

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 7.57 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 230.06 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 2.83
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 10 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.50
10.1021/jm0700159 10 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 7.57
10.1021/jm0700159 10 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 6.53
Ta Structure Name Drugbank ID
0.8148 Vanillic acid DB02130
0.7647 P-Anisic Acid DB02795
0.7458 Methyl vanillate DB08711
0.7451 3,4-Dihydroxybenzoic Acid DB03946
0.7313 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.6984 SYRINGATE DB08589
0.6604 Vanillyl alcohol DB12087
0.6482 2,3-Dihydroxy-Benzoic Acid DB01672
0.6471 4-hydroxybenzoic acid DB04242
0.6182 Methylparaben DB14212
0.6000 Propyl Gallate DB12450
0.5902 Apocynin DB12618
0.5893 2,4-Dihydroxybenzoic Acid DB02839
0.5882 Protocatechualdehyde DB11268
0.5862 Ethyl hydroxybenzoate DB13628