Detailed information for compound 1521286

Basic information

Technical information
  • TDR Targets ID: 1521286
  • Name: 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl) sulfanyl]-N-(4-methoxy-3-piperidin-1-ylsulfon ylphenyl)acetamide
  • MW: 479.616 | Formula: C21H29N5O4S2
  • H donors: 1 H acceptors: 5 LogP: 2.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)NC(=O)CSc1nnc(n1CC)C1CC1
  • InChi: 1S/C21H29N5O4S2/c1-3-26-20(15-7-8-15)23-24-21(26)31-14-19(27)22-16-9-10-17(30-2)18(13-16)32(28,29)25-11-5-4-6-12-25/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H,22,27)
  • InChiKey: RTCUOWNOGDFUSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]acetamide
  • 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]-N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]acetamide
  • 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]-N-(4-methoxy-3-piperidinosulfonyl-phenyl)acetamide
  • 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-piperidin-1-ylsulfonyl-phenyl)ethanamide
  • T5601625

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 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 transcription factor LCR-F1 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0 0.5
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 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) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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