Detailed information for compound 457817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 169.181 | Formula: C7H11N3O2
  • H donors: 2 H acceptors: 3 LogP: -2.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1cc([nH]n1)C(=O)O)C
  • InChi: 1S/C7H11N3O2/c1-10(2)4-5-3-6(7(11)12)9-8-5/h3H,4H2,1-2H3,(H,8,9)(H,11,12)
  • InChiKey: VGZQFWYFWPUJPJ-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 0.0282 0.3766 0.481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Plasmodium falciparum histone deacetylase, putative 0.0634 0.9315 1
Loa Loa (eye worm) histone deacetylase 3 0.054 0.7829 0.8405
Brugia malayi Histone deacetylase family protein 0.0634 0.9315 1
Trypanosoma brucei histone deacetylase 1 0.054 0.7829 0.8405
Trypanosoma cruzi histone deacetylase 1, putative 0.054 0.7829 0.8405
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Toxoplasma gondii histone deacetylase HDAC2 0.054 0.7829 0.8405
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Giardia lamblia Histone deacetylase 0.054 0.7829 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.0263 0.3465 0.372
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Toxoplasma gondii histone deacetylase HDAC1 0.0634 0.9315 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0263 0.3465 0.372
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.3465 0.3465
Entamoeba histolytica histone deacetylase, putative 0.054 0.7829 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Echinococcus multilocularis histone deacetylase 7 0.0634 0.9315 0.9315
Loa Loa (eye worm) hypothetical protein 0.0267 0.3523 0.3782
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.1489 0.5
Schistosoma mansoni histone deacetylase 0.054 0.7829 0.7829
Brugia malayi histone deacetylase 11 0.0267 0.3523 0.3782
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.3465 0.3465
Loa Loa (eye worm) histone deacetylase 0.0634 0.9315 1
Trypanosoma cruzi histone deacetylase, putative 0.0634 0.9315 1
Trypanosoma brucei histone deacetylase 3 0.0634 0.9315 1
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Toxoplasma gondii histone deacetylase HDAC5 0.0267 0.3523 0.3782
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.3766 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0634 0.9315 0.9315
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.3465 0.3465
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.054 0.7829 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.054 0.7829 1
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Loa Loa (eye worm) histone deacetylase 11 0.0267 0.3523 0.3782
Loa Loa (eye worm) histone deacetylase 1 0.054 0.7829 0.8405
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.3465 0.372
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.1489 0.5
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.3465 0.3465
Echinococcus multilocularis histone deacetylase 1 0.054 0.7829 0.7829
Brugia malayi Histone deacetylase 1 0.054 0.7829 0.8405
Loa Loa (eye worm) hypothetical protein 0.0367 0.5107 0.5482
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.3465 0.3465
Leishmania major histone deacetylase, putative 0.054 0.7829 0.8405
Echinococcus multilocularis histone deacetylase 8 0.0267 0.3523 0.3523
Trypanosoma brucei histone deacetylase, putative 0.0634 0.9315 1
Echinococcus granulosus histone deacetylase 6 0.0634 0.9315 0.9315
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0263 0.3465 0.3465
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.3465 0.372
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Trypanosoma cruzi histone deacetylase, putative 0.0267 0.3523 0.3782
Echinococcus multilocularis histone deacetylase 6 0.0634 0.9315 0.9315
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0263 0.3465 0.372
Trypanosoma cruzi histone deacetylase, putative 0.0267 0.3523 0.3782
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.054 0.7829 1
Loa Loa (eye worm) hypothetical protein 0.054 0.7829 0.8405
Echinococcus granulosus histone deacetylase 6 0.0634 0.9315 0.9315
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.3465 0.372
Echinococcus multilocularis histone deacetylase 0.0634 0.9315 0.9315
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0263 0.3465 0.3465
Brugia malayi histone deacetylase 3 (HD3) 0.054 0.7829 0.8405
Echinococcus multilocularis histone deacetylase 3 0.054 0.7829 0.7829
Echinococcus granulosus histone deacetylase 1 0.054 0.7829 0.7829
Toxoplasma gondii histone deacetylase HDAC4 0.0267 0.3523 0.3782
Loa Loa (eye worm) hypothetical protein 0.0411 0.5792 0.6218
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.3465 0.372
Leishmania major fructose-1,6-bisphosphate aldolase 0.0263 0.3465 0.372
Schistosoma mansoni histone deacetylase 4 5 0.0634 0.9315 0.9315
Echinococcus granulosus histone deacetylase 7 0.0634 0.9315 0.9315
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0267 0.3523 0.3523
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.3465 0.372
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0263 0.3465 0.372
Toxoplasma gondii histone deacetylase HDAC3 0.054 0.7829 0.8405
Schistosoma mansoni histone deacetylase hda2 0.0267 0.3523 0.3523
Plasmodium vivax histone deacetylase 2, putative 0.0634 0.9315 1
Schistosoma mansoni histone deacetylase hda2 0.0678 1 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0263 0.3465 0.372
Trypanosoma cruzi histone deacetylase, putative 0.0634 0.9315 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0263 0.3465 0.3465
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.3465 0.3465
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3766 0.481
Leishmania major histone deacetylase, putative 0.0634 0.9315 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0263 0.3465 0.3465
Trypanosoma brucei histone deacetylase 4 0.0634 0.9315 1
Echinococcus granulosus histone deacetylase 8 0.0267 0.3523 0.3523
Trichomonas vaginalis histone deacetylase, putative 0.054 0.7829 1
Echinococcus granulosus histone deacetylase 0.0634 0.9315 0.9315
Plasmodium falciparum histone deacetylase 2 0.0634 0.9315 1
Trypanosoma cruzi histone deacetylase 1, putative 0.054 0.7829 0.8405
Trypanosoma brucei histone deacetylase 2 0.0267 0.3523 0.3782
Echinococcus granulosus histone deacetylase 3 0.054 0.7829 0.7829
Trypanosoma cruzi histone deacetylase, putative 0.0634 0.9315 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0263 0.3465 0.372
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0263 0.3465 0.372
Echinococcus multilocularis histone deacetylase 6 0.0678 1 1
Leishmania major histone deacetylase, putative 0.054 0.7829 0.8405
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.3766 0.481
Plasmodium vivax histone deacetylase, putative 0.0634 0.9315 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.1489 0.5
Echinococcus multilocularis histone deacetylase 6 0.0634 0.9315 0.9315
Leishmania major histone deacetylase, putative 0.0634 0.9315 1
Plasmodium vivax histone deacetylase 1, putative 0.054 0.7829 0.8405
Brugia malayi fructose-bisphosphate aldolase 1 0.0263 0.3465 0.372
Brugia malayi Histone deacetylase family protein 0.0634 0.9315 1
Schistosoma mansoni histone deacetylase 0.054 0.7829 0.7829
Plasmodium vivax histone deacetylase, putative 0.0267 0.3523 0.3782
Onchocerca volvulus Histone deacetylase 10 homolog 0.0267 0.3523 1
Brugia malayi histone deacetylase 1 (HD1) 0.054 0.7829 0.8405
Plasmodium falciparum histone deacetylase 1 0.054 0.7829 0.8405
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0263 0.3465 0.372
Loa Loa (eye worm) histone deacetylase 7A 0.0634 0.9315 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 50 % Agonist activity at human cloned GPR109a receptor up to 30 uM by forskolin-stimulated cAMP production test ChEMBL. 17588745
Activity (functional) < 50 % Agonist activity at human cloned GPR109a receptor up to 30 uM by forskolin-stimulated cAMP production test ChEMBL. 17588745

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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