Detailed information for compound 326086

Basic information

Technical information
  • TDR Targets ID: 326086
  • Name: 4-[(2S,3S)-4-(3-hydroxy-4-methoxyphenyl)-2,3- dimethylbutyl]-6-methoxybenzene-1,3-diol
  • MW: 346.417 | Formula: C20H26O5
  • H donors: 3 H acceptors: 3 LogP: 4.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1O)C[C@@H]([C@H](Cc1cc(OC)c(cc1O)O)C)C
  • InChi: 1S/C20H26O5/c1-12(7-14-5-6-19(24-3)17(22)9-14)13(2)8-15-10-20(25-4)18(23)11-16(15)21/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13-/m0/s1
  • InChiKey: ZOOFDRPDTGLOSE-STQMWFEESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(2S,3S)-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]-6-methoxy-benzene-1,3-diol
  • 4-[(2S,3S)-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]-6-methoxy-resorcinol

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi bZIP transcription factor family protein 0.0089 0.337 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.3258 1
Echinococcus granulosus jun protein 0.0089 0.337 0.337
Schistosoma mansoni jun-related protein 0.0072 0.2608 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0089 0.337 0.337
Echinococcus multilocularis jun protein 0.0089 0.337 0.337
Onchocerca volvulus 0.007 0.2497 0.5
Echinococcus granulosus Ankyrin 0.0015 0.0006 0.0006
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0006 0.0023
Brugia malayi hypothetical protein 0.007 0.2497 0.7409
Echinococcus multilocularis Ankyrin 0.0015 0.0006 0.0006
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0233 1 1
Schistosoma mansoni hypothetical protein 0.0072 0.2608 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0089 0.337 0.337

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 6.45 AU/mm Antioxidant activity on copper-induced peroxidation in low-density lipoprotein at 10 uM; expressed as area of absorbance/mm ChEMBL. 15482936
Activity (functional) = 6.45 AU/mm Antioxidant activity on copper-induced peroxidation in low-density lipoprotein at 10 uM; expressed as area of absorbance/mm ChEMBL. 15482936
Activity (functional) = 7.66 AU/mm Antioxidant activity on copper-induced peroxidation in low-density lipoprotein at 20 uM; expressed as area of absorbance/mm ChEMBL. 15482936
Activity (functional) = 7.66 AU/mm Antioxidant activity on copper-induced peroxidation in low-density lipoprotein at 20 uM; expressed as area of absorbance/mm ChEMBL. 15482936
Activity (functional) = 358.9 nmol/mg LDL Effect of compound (0.1 uM) on macrophage-mediated oxidation of LDL was measured by MDA levels in the presence of Cu2+ ChEMBL. 15482936
Activity (functional) = 358.9 nmol/mg LDL Effect of compound (0.1 uM) on macrophage-mediated oxidation of LDL was measured by MDA levels in the presence of Cu2+ ChEMBL. 15482936
IC50 (functional) = 3.3 uM Concentration required for inhibition of Cu+2-induced peroxidation in low-density lipoprotein of human ChEMBL. 15482936
IC50 (functional) = 3.3 uM Concentration required for inhibition of Cu+2-induced peroxidation in low-density lipoprotein of human ChEMBL. 15482936

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15482936

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.