Detailed information for compound 202126

Basic information

Technical information
  • TDR Targets ID: 202126
  • Name: trimethyl-[4-[2-[6-(5-nitroindol-1-yl)hexoxy] -2-oxoethyl]phenyl]azanium iodide
  • MW: 565.444 | Formula: C25H32IN3O4
  • H donors: 0 H acceptors: 3 LogP: 5.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cc1ccc(cc1)[N+](C)(C)C)OCCCCCCn1ccc2c1ccc(c2)[N+](=O)[O-].[I-]
  • InChi: 1S/C25H32N3O4.HI/c1-28(2,3)23-11-8-20(9-12-23)18-25(29)32-17-7-5-4-6-15-26-16-14-21-19-22(27(30)31)10-13-24(21)26;/h8-14,16,19H,4-7,15,17-18H2,1-3H3;1H/q+1;/p-1
  • InChiKey: UGPAHCFDYJTNLP-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • trimethyl-[4-[2-[6-(5-nitroindol-1-yl)hexoxy]-2-oxo-ethyl]phenyl]ammonium iodide
  • trimethyl-[4-[2-[6-(5-nitro-1-indolyl)hexoxy]-2-oxoethyl]phenyl]ammonium iodide
  • trimethyl-[4-[2-[6-(5-nitroindol-1-yl)hexoxy]-2-oxo-ethyl]phenyl]azanium iodide
  • [4-[2-keto-2-[6-(5-nitroindol-1-yl)hexoxy]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
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0034 0.7429 0.5754
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.3946 0.361
Onchocerca volvulus 0.0023 0.3946 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0034 0.7429 0.5754
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Loa Loa (eye worm) intermediate filament protein 0.0023 0.3946 0.3946
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0034 0.7429 0.7394
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0034 0.7429 0.5
Brugia malayi intermediate filament protein 0.0023 0.3946 0.361
Onchocerca volvulus 0.0023 0.3946 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.7429 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0135 0.0135
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.7429 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.3946 0.3946
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.7429 0.5
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0034 0.7429 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.3811 0.3811
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.7429 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 1 1
Echinococcus multilocularis lamin 0.0023 0.3946 0.3863
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.7429 0.5
Echinococcus granulosus ubiquitin specific protease 41 0.0034 0.7429 0.7394
Loa Loa (eye worm) hypothetical protein 0.0034 0.7429 0.7429
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.0526 0.0526
Echinococcus multilocularis ubiquitin specific protease 41 0.0034 0.7429 0.7394
Echinococcus granulosus lamin dm0 0.0023 0.3946 0.3863
Loa Loa (eye worm) hypothetical protein 0.0023 0.3946 0.3946
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0034 0.7429 0.7394
Echinococcus multilocularis lamin dm0 0.0023 0.3946 0.3863
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0034 0.7429 0.7287
Echinococcus granulosus intermediate filament protein 0.0023 0.3946 0.3863
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.7429 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 1 1
Echinococcus granulosus lamin 0.0023 0.3946 0.3863
Echinococcus multilocularis musashi 0.0023 0.3946 0.3863
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0034 0.7429 0.7394
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0034 0.7429 0.7394
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0034 0.7429 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 84 uM Inhibitory activity against B. subtilis NAD synthetase ChEMBL. 12852767
IC50 (binding) = 84 uM Inhibitory activity against B. subtilis NAD synthetase 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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