Detailed information for compound 1459758

Basic information

Technical information
  • TDR Targets ID: 1459758
  • Name: ethyl 1-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-m ethoxyphenyl]sulfonylpiperidine-4-carboxylate
  • MW: 422.495 | Formula: C20H26N2O6S
  • H donors: 0 H acceptors: 4 LogP: 2.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)c1cc(ccc1OC)c1onc(c1C)C
  • InChi: 1S/C20H26N2O6S/c1-5-27-20(23)15-8-10-22(11-9-15)29(24,25)18-12-16(6-7-17(18)26-4)19-13(2)14(3)21-28-19/h6-7,12,15H,5,8-11H2,1-4H3
  • InChiKey: XFNVFQDHKFEOFP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[5-(3,4-dimethylisoxazol-5-yl)-2-methoxy-phenyl]sulfonylpiperidine-4-carboxylate
  • 1-[5-(3,4-dimethyl-5-isoxazolyl)-2-methoxyphenyl]sulfonyl-4-piperidinecarboxylic acid ethyl ester
  • 1-[5-(3,4-dimethylisoxazol-5-yl)-2-methoxy-phenyl]sulfonylisonipecotic acid ethyl ester
  • ethyl 1-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxy-phenyl]sulfonylpiperidine-4-carboxylate
  • G008-2124
  • NCGC00128120-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Trypanosoma brucei fatty acid desaturase, putative 0.1341 1 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0205 0.1067 0.4004
Leishmania major fatty-acid desaturase, putative 0.1341 1 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.2666 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0468 0.1754
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0205 0.1067 0.4004
Onchocerca volvulus 0.1341 1 0.5
Schistosoma mansoni lipoxygenase 0.009 0.0164 0.0843
Trypanosoma cruzi fatty acid desaturase, putative 0.1341 1 0.5
Onchocerca volvulus 0.1341 1 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1341 1 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.2666 1
Plasmodium falciparum stearoyl-CoA desaturase 0.1341 1 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.1341 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1341 1 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0468 0.1754
Trypanosoma cruzi fatty acid desaturase, putative 0.1341 1 0.5
Leishmania major stearic acid desaturase, putative 0.1341 1 0.5
Schistosoma mansoni hypothetical protein 0.0316 0.1941 1
Schistosoma mansoni lipoxygenase 0.0128 0.0468 0.2409

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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