Detailed information for compound 13449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.314 | Formula: C12H13N3O4S
  • H donors: 1 H acceptors: 5 LogP: -0.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1c(nc2c([n+]1[O-])cccc2)CS(=O)(=O)C
  • InChi: 1S/C12H13N3O4S/c1-13-12(16)11-9(7-20(2,18)19)14-8-5-3-4-6-10(8)15(11)17/h3-6H,7H2,1-2H3,(H,13,16)
  • InChiKey: HGDKQMPYILIRIP-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 granulosus geranylgeranyl transferase type 2 subunit alpha 0.0231 0.0499 0.0499
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0474 0.4 0.4
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0231 0.0499 0.0499
Onchocerca volvulus 0.0231 0.0499 0.5
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0231 0.0499 0.0499
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0474 0.4 0.4
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0231 0.0499 0.4079
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0891 1 1
Loa Loa (eye worm) hypothetical protein 0.0891 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0474 0.4 0.4
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0891 1 1
Trypanosoma cruzi squalene synthase, putative 0.0281 0.1225 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0891 1 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0891 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0891 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0891 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0891 1 1
Toxoplasma gondii hypothetical protein 0.0231 0.0499 0.0748
Trypanosoma cruzi hypothetical protein, conserved 0.0231 0.0499 0.4079
Trypanosoma brucei squalene synthase, putative 0.0281 0.1225 1
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0231 0.0499 0.0499
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0231 0.0499 0.4079
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0231 0.0499 0.4079
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.066 0.6675 0.6675
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0891 1 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0474 0.4 0.4
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0891 1 1
Trypanosoma cruzi squalene synthase, putative 0.0281 0.1225 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0231 0.0499 0.0499
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0474 0.4 0.4
Trypanosoma cruzi hypothetical protein, conserved 0.0231 0.0499 0.4079
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0474 0.4 0.4
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0231 0.0499 0.0499
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0474 0.4 0.4
Leishmania major squalene synthase, putative 0.0281 0.1225 1
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0231 0.0499 0.0499
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0474 0.4 0.4
Trypanosoma brucei hypothetical protein, conserved 0.0231 0.0499 0.4079
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0231 0.0499 0.4079
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0231 0.0499 0.0499
Toxoplasma gondii hypothetical protein 0.066 0.6675 1
Giardia lamblia Rab geranylgeranyltransferase 0.0231 0.0499 0.0499
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0231 0.0499 0.4079
Giardia lamblia Rab geranylgeranyltransferase 0.0891 1 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0231 0.0499 0.0499
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0231 0.0499 0.0499
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0231 0.0499 0.4079
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0231 0.0499 0.0499
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0891 1 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0231 0.0499 0.4079

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Pasteurella multocida strain 59A004 ChEMBL. 6876079
MIC (functional) = 3.12 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Escherichia coli strain 51A266 ChEMBL. 6876079
MIC (functional) = 3.12 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Treponema hyodysenteriae strain 94A002 ChEMBL. 6876079
MIC (functional) = 3.12 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Escherichia coli strain 51A266 ChEMBL. 6876079
MIC (functional) = 6.25 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Streptomyces pyogenes strain 2C203 ChEMBL. 6876079
MIC (functional) = 6.25 ug ml-1 In vitro antibacterial activity under anaerobic conditions against Salmonella choleraesuis strain 58B242 ChEMBL. 6876079

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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