Detailed information for compound 1496421

Basic information

Technical information
  • TDR Targets ID: 1496421
  • Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2- (2-methylphenoxy)acetate
  • MW: 343.331 | Formula: C18H17NO6
  • H donors: 1 H acceptors: 2 LogP: 2.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1ccccc1C)OCC(=O)Nc1ccc2c(c1)OCO2
  • InChi: 1S/C18H17NO6/c1-12-4-2-3-5-14(12)22-10-18(21)23-9-17(20)19-13-6-7-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,20)
  • InChiKey: XSSPZOYBKSSQND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 2-(2-methylphenoxy)acetate
  • 2-(2-methylphenoxy)acetic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester
  • 2-(2-methylphenoxy)acetic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester
  • [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 2-(2-methylphenoxy)ethanoate
  • ZINC03435678
  • T5399608

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Schistosoma mansoni thyroid hormone receptor 0.0158 1 1
Brugia malayi MH2 domain containing protein 0.0139 0.868 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0146 0.9197 0.9197
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.868 1
Brugia malayi hypothetical protein 0.002 0.0539 0.0621
Schistosoma mansoni hypothetical protein 0.0146 0.9197 0.9197
Leishmania major hypothetical protein, conserved 0.003 0.1276 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0146 0.9197 1
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1276 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1276 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1276 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0129 0.0141
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.868 1
Schistosoma mansoni thyroid hormone receptor 0.0158 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1276 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1276 0.147
Brugia malayi hypothetical protein 0.003 0.1276 0.147
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1276 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0014 0.0129 0.0129
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1276 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1276 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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