Detailed information for compound 238361

Basic information

Technical information
  • TDR Targets ID: 238361
  • Name: 2-butanoylsulfanylethyl-trimethylazanium
  • MW: 190.326 | Formula: C9H20NOS+
  • H donors: 0 H acceptors: 1 LogP: 1.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)SCC[N+](C)(C)C
  • InChi: 1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
  • InChiKey: AWBGQVBMGBZGLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Butyrylthiocholine
  • 2-butanoylsulfanylethyl(trimethyl)azanium
  • 2-butanoylsulfanylethyl(trimethyl)ammonium
  • trimethyl-[2-(1-oxobutylthio)ethyl]ammonium
  • 2-(butyrylthio)ethyl-trimethyl-ammonium
  • 2-butanoylsulfanylethyl-trimethyl-ammonium
  • 2-butanoylsulfanylethyl-trimethyl-azanium
  • 4555-00-4
  • ZINC01592591
  • 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM
  • Ethanaminium, N,N,N-trimethyl-2-((1-oxobutyl)thio)-
  • BCH

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Curated by TDR Targets No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR002018,Carboxylesterase, type B,domain-containing Get druggable targets OG5_136350 All targets in OG5_136350
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_136350 All targets in OG5_136350
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein family S9 non-peptidase homologue (S09 family) 319 aa 272 aa 39.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.9 Inhibition of the compound was determined acetylcholinesterase(AChE) enzyme. ChEMBL. 9435905
Log IC50 (binding) = 3.9 Inhibition of the compound was determined acetylcholinesterase(AChE) enzyme. ChEMBL. 9435905

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from specific protein inhibition (ECO:0000020) Schistosoma haematobium 292228  
Annotator: stewac@u.washington.edu Comment: 2009/04/02 References: 11821256 14527722

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

2 literature references were collected for this gene.

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