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

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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