Detailed information for compound 1522594

Basic information

Technical information
  • TDR Targets ID: 1522594
  • Name: but-2-enedioic acid; 4-[1-(4-methylthiophen-3 -yl)ethyl]-3H-imidazole
  • MW: 308.353 | Formula: C14H16N2O4S
  • H donors: 3 H acceptors: 5 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cscc1C(c1c[nH]cn1)C.OC(=O)/C=C/C(=O)O
  • InChi: 1S/C10H12N2S.C4H4O4/c1-7-4-13-5-9(7)8(2)10-3-11-6-12-10;5-3(6)1-2-4(7)8/h3-6,8H,1-2H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
  • InChiKey: RFYQZGZNWZRKLZ-WLHGVMLRSA-N  

Network

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Synonyms

  • but-2-enedioic acid; 4-[1-(4-methyl-3-thienyl)ethyl]-3H-imidazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924

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
Plasmodium falciparum cytochrome b 0.0326 1 0.5
Loa Loa (eye worm) cytochrome b 0.0326 1 0.5
Plasmodium vivax cytochrome b 0.0326 1 0.5
Toxoplasma gondii apocytochrome b, putative 0.0326 1 0.5
Echinococcus granulosus cytochrome B 0.0326 1 0.5
Toxoplasma gondii cytochrome b 0.0326 1 0.5
Schistosoma mansoni cytochrome b 0.0326 1 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0326 1 0.5
Schistosoma mansoni cytochrome b 0.0326 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 100 % In vivo antinociceptive activity was determined by mouse abdominal irritant test (MAIT) in male pathogen free albino CD-1 mice ChEMBL. 11300868
Ki (binding) = 0.39 nM In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat ChEMBL. 11300868

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

1 literature reference was collected for this gene.

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