Detailed information for compound 1800053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.384 | Formula: C16H22N6O3
  • H donors: 0 H acceptors: 4 LogP: 2.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)CCCn1cnc(n1)[N+](=O)[O-]
  • InChi: 1S/C16H22N6O3/c1-25-15-5-3-14(4-6-15)20-11-9-19(10-12-20)7-2-8-21-13-17-16(18-21)22(23)24/h3-6,13H,2,7-12H2,1H3
  • InChiKey: CVWMZRFAPOOZNN-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Schistosoma mansoni high-affinity choline transporter 0.0387 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Treponema pallidum fructose-bisphosphate aldolase 0.0341 0.8654 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0241 0.5722 1
Echinococcus granulosus geminin 0.0189 0.4202 0.4202
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0241 0.5722 0.3755
Schistosoma mansoni pyruvate dehydrogenase 0.0241 0.5722 0.3755
Onchocerca volvulus 0.0159 0.334 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0228 0.5331 0.3184
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0084 0.1147 0.7456
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0241 0.5722 0.3755
Echinococcus granulosus high affinity choline transporter 1 0.0387 1 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.5722 0.3755
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0341 0.8654 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0241 0.5722 0.5722
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0098 0.1538 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0167 0.3556 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Loa Loa (eye worm) hypothetical protein 0.0387 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0241 0.5722 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0241 0.5722 1
Schistosoma mansoni hypothetical protein 0.0189 0.4202 0.1537
Brugia malayi kinase, mitochondrial precursor 0.0241 0.5722 0.3755
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0341 0.8654 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0167 0.3556 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0149 0.3025 0.3025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Schistosoma mansoni pyruvate dehydrogenase 0.0228 0.5331 0.3184
Loa Loa (eye worm) hypothetical protein 0.0159 0.334 0.0277
Giardia lamblia Fructose-bisphosphate aldolase 0.0341 0.8654 0.5
Schistosoma mansoni hypothetical protein 0.0189 0.4202 0.1537
Brugia malayi hypothetical protein 0.0159 0.334 0.0277
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0167 0.3556 0.5
Echinococcus multilocularis geminin 0.0189 0.4202 0.1537
Echinococcus multilocularis high affinity choline transporter 1 0.0387 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0341 0.8654 1

Activities

No activities found for this compound.

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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