Detailed information for compound 285803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.172 | Formula: C14H14IN
  • H donors: 0 H acceptors: 0 LogP: 4.11 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1ccc(cc1)/C=C/c1ccccc1.[I-]
  • InChi: 1S/C14H14N.HI/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;/h2-12H,1H3;1H/q+1;/p-1/b8-7+;
  • InChiKey: GNKSSHJEDYJKMZ-USRGLUTNSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens choline O-acetyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis choline O acetyltransferase Get druggable targets OG5_133080 All targets in OG5_133080
Loa Loa (eye worm) choline O-acetyltransferase Get druggable targets OG5_133080 All targets in OG5_133080
Schistosoma japonicum ko:K00623 choline O-acetyltransferase [EC2.3.1.6], putative Get druggable targets OG5_133080 All targets in OG5_133080
Schistosoma japonicum Choline O-acetyltransferase, putative Get druggable targets OG5_133080 All targets in OG5_133080
Brugia malayi Choline O-acetyltransferase Get druggable targets OG5_133080 All targets in OG5_133080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133080 All targets in OG5_133080
Echinococcus granulosus choline O acetyltransferase Get druggable targets OG5_133080 All targets in OG5_133080
Brugia malayi Choline O-acetyltransferase Get druggable targets OG5_133080 All targets in OG5_133080
Schistosoma mansoni choline o-acyltransferase Get druggable targets OG5_133080 All targets in OG5_133080

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei carnitine O-acetyltransferase, putative choline O-acetyltransferase 630 aa 632 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.003 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.003 0 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.003 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Echinococcus granulosus choline O acetyltransferase 0.0198 1 1
Onchocerca volvulus 0.003 0 0.5
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.003 0 0.5
Leishmania major carnitine/choline acetyltransferase, putative 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.003 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.003 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.003 0 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0198 1 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.003 0 0.5
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.003 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.003 0 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.003 0 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.003 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.003 0 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.003 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.003 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0198 1 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0198 1 1
Brugia malayi Choline O-acetyltransferase 0.0198 1 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 12 uM Inhibition of choline acetyltransferase (CAT) enzyme ChEMBL. 3351860
I50 (binding) = 1200 uM Inhibitory activity against acetylcholinetransferase (AChE) enzyme ChEMBL. 3351860
IC50 (binding) = 12 uM Inhibition of choline acetyltransferase (CAT) enzyme ChEMBL. 3351860
IC50 (binding) = 1200 uM Inhibitory activity against acetylcholinetransferase (AChE) enzyme ChEMBL. 3351860
Ratio (functional) = 2.6 Effect on rate of aging of soman-inhibited acetylcholinetransferase (AChE) in rat erythrocyte lysate at 1mM, ratio of control/treated ChEMBL. 3351860
Ratio (binding) = 100 Selectivity ratio of I50 of AChE to I50 of CAT ChEMBL. 3351860

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.

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