Detailed information for compound 1812281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 188.184 | Formula: C6H12N4O3
  • H donors: 2 H acceptors: 2 LogP: -0.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/C(=N\[N+](=O)[O-])/NCC1COCC1
  • InChi: 1S/C6H12N4O3/c7-6(9-10(11)12)8-3-5-1-2-13-4-5/h5H,1-4H2,(H3,7,8,9)
  • InChiKey: MLDRGDSZYUOWME-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
Entamoeba histolytica protein kinase, putative 0.0525 1 1
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Loa Loa (eye worm) hypothetical protein 0.0417 0.6888 0.6888
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0349 0.4899 0.7112
Echinococcus granulosus nervana 2 0.0345 0.4787 0.6949
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0525 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0349 0.4899 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.0525 1 1
Echinococcus multilocularis nervana 2 0.0345 0.4787 0.6949
Echinococcus granulosus histone lysine n methyltransferase setd8 0.0417 0.6888 1
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.0349 0.4899 0.7112
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0349 0.4899 0.5
Giardia lamblia Kinase, AGC PKA 0.0349 0.4899 0.5
Entamoeba histolytica protein kinase, putative 0.0525 1 1
Echinococcus multilocularis nervana 2 0.0345 0.4787 0.6949
Echinococcus multilocularis Glutaredoxin protein 5 0.0345 0.4787 0.6949
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0349 0.4899 0.7112
Plasmodium vivax SET domain protein, putative 0.0417 0.6888 1
Echinococcus granulosus Glutaredoxin protein 5 0.0345 0.4787 0.6949
Brugia malayi Protein set-1 0.0417 0.6888 0.6888
Brugia malayi Protein kinase domain containing protein 0.0525 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0345 0.4787 0.6949
Entamoeba histolytica PH domain containing protein kinase, putative 0.0349 0.4899 0.4899
Echinococcus granulosus serine threonine protein kinase nrc 0.0349 0.4899 0.7112
Schistosoma mansoni histone-lysine n-methyltransferase seto7 0.0417 0.6888 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0345 0.4787 0.6949
Plasmodium falciparum SET domain protein, putative 0.0417 0.6888 1
Echinococcus granulosus nervana 2 0.0345 0.4787 0.6949
Toxoplasma gondii AGC kinase 0.0525 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0349 0.4899 0.7112
Schistosoma mansoni serine/threonine-protein kinase 0.0349 0.4899 0.7112
Trypanosoma brucei rac serine-threonine kinase, putative 0.0525 1 0.5
Echinococcus multilocularis histone lysine n methyltransferase setd8 0.0417 0.6888 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0349 0.4899 0.4899
Trichomonas vaginalis AGC family protein kinase 0.0525 1 1
Trypanosoma cruzi Protein kinase B 0.0349 0.4899 0.5
Echinococcus granulosus serine/threonine protein kinase 0.0349 0.4899 0.7112
Entamoeba histolytica protein kinase 2, putative 0.0349 0.4899 0.4899
Entamoeba histolytica protein kinase, putative 0.0525 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to Laodelphax striatella (small brown planthopper) nicotinic acetylcholine receptor ChEMBL. 20919736
Activity (binding) Binding affinity to Nephotettix cincticeps (green rice leafhopper) nicotinic acetylcholine receptor ChEMBL. 20919736

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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