Detailed information for compound 974324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.373 | Formula: C13H19N3O4S
  • H donors: 3 H acceptors: 4 LogP: -0.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CCC(C(=O)N)NS(=O)(=O)c1ccc(cc1C)C
  • InChi: 1S/C13H19N3O4S/c1-8-3-5-11(9(2)7-8)21(19,20)16-10(13(15)18)4-6-12(14)17/h3,5,7,10,16H,4,6H2,1-2H3,(H2,14,17)(H2,15,18)
  • InChiKey: XQZUMUXMGYICBA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis hexokinase type 2 0.0963 1 1
Trypanosoma brucei hexokinase 0.0963 1 1
Echinococcus multilocularis hexokinase 0.0963 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0047 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0047 0 0.5
Trypanosoma cruzi hexokinase, putative 0.0963 1 1
Plasmodium vivax hexokinase, putative 0.0963 1 1
Brugia malayi hexokinase type II 0.0306 0.2826 0.1977
Trypanosoma brucei DNA topoisomerase II beta, putative 0.013 0.0899 0.0192
Loa Loa (eye worm) hypothetical protein 0.0306 0.2826 0.2696
Onchocerca volvulus Hexokinase homolog 0.0604 0.608 0.5819
Leishmania major DNA topoisomerase ii 0.013 0.0899 0.0192
Brugia malayi Hexokinase family protein 0.0963 1 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0539 0.0367
Echinococcus granulosus hexokinase 0.0963 1 1
Onchocerca volvulus 0.0963 1 1
Leishmania major hexokinase, putative 0.0963 1 1
Brugia malayi Hexokinase family protein 0.0298 0.2736 0.1877
Trypanosoma brucei hexokinase, putative 0.0963 1 1
Entamoeba histolytica hexokinase 1 0.0963 1 1
Giardia lamblia DNA topoisomerase II 0.0138 0.0988 0.5
Onchocerca volvulus 0.0963 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0047 0 0.5
Echinococcus multilocularis hexokinase 0.0963 1 1
Trypanosoma cruzi hexokinase, putative 0.0963 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.013 0.0899 0.0192
Loa Loa (eye worm) TOPoisomerase family member 0.0144 0.1057 0.0895
Plasmodium falciparum DNA topoisomerase 2 0.0144 0.1057 0.1057
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.013 0.0899 0.0192
Echinococcus multilocularis hexokinase 0.0963 1 1
Echinococcus granulosus hexokinase 0.0963 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0144 0.1057 0.5
Schistosoma mansoni hexokinase 0.0963 1 1
Onchocerca volvulus 0.0963 1 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.2826 0.2696
Treponema pallidum hexokinase (hxk) 0.0963 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0078 0.0337 1
Brugia malayi Hexokinase family protein 0.0604 0.608 0.5617
Trypanosoma brucei hexokinase 0.0963 1 1
Loa Loa (eye worm) hexokinase 0.0963 1 1
Toxoplasma gondii hexokinase 0.0963 1 1
Onchocerca volvulus 0.0604 0.608 0.5819
Loa Loa (eye worm) hypothetical protein 0.0657 0.6656 0.6595
Trypanosoma cruzi DNA topoisomerase II, putative 0.013 0.0899 0.0192
Echinococcus granulosus hexokinase 0.0963 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0144 0.1057 0.1057
Plasmodium falciparum hexokinase 0.0963 1 1
Echinococcus granulosus hexokinase type 2 0.0963 1 1
Leishmania major hexokinase, putative 0.0963 1 1
Entamoeba histolytica hexokinase 2 0.0963 1 1
Loa Loa (eye worm) hexokinase type II 0.0963 1 1
Loa Loa (eye worm) hexokinase 0.0298 0.2736 0.2604
Plasmodium vivax DNA topoisomerase II, putative 0.0144 0.1057 0.1057
Loa Loa (eye worm) hypothetical protein 0.0097 0.0539 0.0367
Loa Loa (eye worm) hexokinase 0.0604 0.608 0.6009
Loa Loa (eye worm) hexokinase 0.0963 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 28.2 % Cytotoxicity against human IMR32 cells at 60 ug/ml by MTT assay ChEMBL. 18456372

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

No literature references available for this target.

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