Detailed information for compound 186722

Basic information

Technical information
  • TDR Targets ID: 186722
  • Name: [4-[2-[4-(5-methoxyindol-1-yl)butoxy]-2-oxoet hyl]phenyl]-trimethylazanium iodide
  • MW: 522.419 | Formula: C24H31IN2O3
  • H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)ccn2CCCCOC(=O)Cc1ccc(cc1)[N+](C)(C)C.[I-]
  • InChi: 1S/C24H31N2O3.HI/c1-26(2,3)21-9-7-19(8-10-21)17-24(27)29-16-6-5-14-25-15-13-20-18-22(28-4)11-12-23(20)25;/h7-13,15,18H,5-6,14,16-17H2,1-4H3;1H/q+1;/p-1
  • InChiKey: JXUSJSCBHCIQAX-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[2-[4-(5-methoxyindol-1-yl)butoxy]-2-oxo-ethyl]phenyl]-trimethyl-ammonium iodide
  • [4-[2-[4-(5-methoxy-1-indolyl)butoxy]-2-oxoethyl]phenyl]-trimethylammonium iodide
  • [4-[2-[4-(5-methoxyindol-1-yl)butoxy]-2-oxo-ethyl]phenyl]-trimethyl-azanium iodide
  • [4-[2-keto-2-[4-(5-methoxyindol-1-yl)butoxy]ethyl]phenyl]-trimethyl-ammonium iodide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.9621 0.9589 0.9587
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Echinococcus multilocularis protein kinase c epsilon type 0.2167 0.1107 0.2736
Loa Loa (eye worm) hypothetical protein 0.8758 0.8607 0.8602
Echinococcus multilocularis Protein kinase C, brain isozyme 0.467 0.3954 1
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Brugia malayi protein kinase C II. 0.2167 0.1107 0.4188
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Loa Loa (eye worm) hypothetical protein 0.3365 0.247 0.2444
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Loa Loa (eye worm) hypothetical protein 0.2502 0.1488 0.1459
Entamoeba histolytica protein kinase, putative 0.1225 0.0034 0.5
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Brugia malayi Protein kinase c protein 2 0.3475 0.2596 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.1225 0.0034 0.5
Onchocerca volvulus 0.8758 0.8607 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.2502 0.1488 0.3709
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Entamoeba histolytica protein kinase, putative 0.1225 0.0034 0.5
Schistosoma mansoni atypical protein kinase C 0.2088 0.1016 0.2505
Schistosoma mansoni serine/threonine protein kinase 0.2167 0.1107 0.2736
Echinococcus multilocularis protein kinase c iota type 0.2088 0.1016 0.2505
Echinococcus granulosus RNA directed DNA polymerase 0.2502 0.1488 0.3709
Entamoeba histolytica protein kinase, putative 0.1225 0.0034 0.5
Schistosoma mansoni serine/threonine protein kinase 0.467 0.3954 1
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.2502 0.1488 0.3709
Loa Loa (eye worm) hypothetical protein 0.8758 0.8607 0.8602
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.2612 0.1614 0.1584
Loa Loa (eye worm) hypothetical protein 0.8758 0.8607 0.8602
Echinococcus multilocularis serine threonine protein kinase 0.3807 0.2972 0.7495
Echinococcus granulosus Protein kinase C brain isozyme 0.467 0.3954 1
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Echinococcus granulosus protein kinase c epsilon type 0.2167 0.1107 0.2736
Echinococcus granulosus protein kinase c iota type 0.2088 0.1016 0.2505
Schistosoma mansoni serine/threonine protein kinase 0.467 0.3954 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.2167 0.1107 0.1076
Echinococcus granulosus protein kinase C gamma type 0.3807 0.2972 0.7495
Trichomonas vaginalis AGC family protein kinase 0.1225 0.0034 1
Toxoplasma gondii AGC kinase 0.1225 0.0034 0.5
Entamoeba histolytica protein kinase, putative 0.1225 0.0034 0.5

Activities

Activity type Activity value Assay description Source Reference
ND (binding) 0 Inhibitory activity against B. subtilis NAD synthetase; No data ChEMBL. 12852767

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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