Detailed information for compound 200215

Basic information

Technical information
  • TDR Targets ID: 200215
  • Name: trimethyl-[3-[5-(5-phenylmethoxyindol-1-yl)pe ntoxycarbonyl]phenyl]azanium iodide
  • MW: 598.515 | Formula: C30H35IN2O3
  • H donors: 0 H acceptors: 1 LogP: 6.8 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cccc(c1)[N+](C)(C)C)OCCCCCn1ccc2c1ccc(c2)OCc1ccccc1.[I-]
  • InChi: 1S/C30H35N2O3.HI/c1-32(2,3)27-14-10-13-26(21-27)30(33)34-20-9-5-8-18-31-19-17-25-22-28(15-16-29(25)31)35-23-24-11-6-4-7-12-24;/h4,6-7,10-17,19,21-22H,5,8-9,18,20,23H2,1-3H3;1H/q+1;/p-1
  • InChiKey: JZPQZVFSPMOCED-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • [3-[5-(5-benzyloxyindol-1-yl)pentoxycarbonyl]phenyl]-trimethyl-ammonium iodide
  • [3-[5-(5-benzyloxy-1-indolyl)pentoxy-oxomethyl]phenyl]-trimethylammonium iodide
  • [3-[5-(5-benzoxyindol-1-yl)pentoxycarbonyl]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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Brugia malayi fructose-1,6-bisphosphatase 0.0313 0.7031 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.3425 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Schistosoma mansoni zinc finger protein 0.0006 0.0028 0.0026
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0076 0.0048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0076 0.0048
Giardia lamblia Fructose-bisphosphate aldolase 0.0317 0.7117 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0313 0.7031 0.7031
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.3378 0.336
Schistosoma mansoni cpg binding protein 0.0033 0.0649 0.0648
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0952 0.1338
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.1331 0.0623
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0864 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0313 0.7031 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0952 0.1338
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Treponema pallidum fructose-bisphosphate aldolase 0.0317 0.7117 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0313 0.7031 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0317 0.7117 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0119 0.0092
Echinococcus multilocularis cpg binding protein 0.0033 0.0649 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Loa Loa (eye worm) acetyltransferase 0.0157 0.3479 0.4928
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0952 0.0927
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0313 0.7031 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Schistosoma mansoni hypothetical protein 0.0444 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0076 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Schistosoma mansoni cpg binding protein 0.0033 0.0649 0.0648
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0952 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.3425 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.3479 0.3461
Toxoplasma gondii fructose-bisphospatase II 0.0313 0.7031 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.006 0.0085
Onchocerca volvulus 0.0031 0.0609 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.3425 0.5
Schistosoma mansoni bromodomain containing protein 0.0006 0.0028 0.0026
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0313 0.7031 0.7023
Echinococcus granulosus cpg binding protein 0.0033 0.0649 0.0623
Schistosoma mansoni bromodomain containing protein 0.0006 0.0028 0.0026
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0609 0.083
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0117 0.2552 0.2631
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0313 0.7031 0.7023
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.006 0.0085
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0116 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.006 0.0085
Trichomonas vaginalis helicase, putative 0.0007 0.006 0.0085
Echinococcus multilocularis dnaJ subfamily B 0.0444 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.1404 0.1403
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0313 0.7031 1
Schistosoma mansoni cpg binding protein 0.0031 0.0609 0.0608
Brugia malayi CXXC zinc finger family protein 0.0031 0.0609 0.083
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0076 0.0048
Leishmania major 0.0313 0.7031 0.5
Toxoplasma gondii fructose-bisphospatase I 0.0117 0.2552 0.2631
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0076 0.0048
Loa Loa (eye worm) histone methyltransferase 0.001 0.0119 0.013
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0317 0.7117 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.3479 0.3478
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.3479 0.4928
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.006 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0119 0.0092
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7117 1

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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