Detailed information for compound 1380868

Basic information

Technical information
  • TDR Targets ID: 1380868
  • Name: [2-oxo-2-(phenylmethylamino)ethyl] 5-methylpy razine-2-carboxylate
  • MW: 285.298 | Formula: C15H15N3O3
  • H donors: 1 H acceptors: 4 LogP: 1.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccccc1)COC(=O)c1cnc(cn1)C
  • InChi: 1S/C15H15N3O3/c1-11-7-17-13(9-16-11)15(20)21-10-14(19)18-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,18,19)
  • InChiKey: OSGHOUDLOYRBLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-methyl-2-pyrazinecarboxylic acid [2-oxo-2-(phenylmethylamino)ethyl] ester
  • 5-methylpyrazinic acid [2-(benzylamino)-2-keto-ethyl] ester
  • Oprea1_240811
  • MLS000536118
  • T0506-0197
  • SMR000155394

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Toxoplasma gondii kinase, pfkB family protein 0.3132 1 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0357 0.1019 1
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.0478 0.0478
Toxoplasma gondii ribonuclease HI protein 0.0181 0.0449 0.0449
Trypanosoma cruzi ribonuclease H1, putative 0.0181 0.0449 0.0449
Leishmania major adenosine kinase-like protein 0.0357 0.1019 0.1019
Echinococcus multilocularis ribonuclease H1 0.0181 0.0449 0.0449
Brugia malayi hypothetical protein 0.0357 0.1019 0.1019
Onchocerca volvulus 0.0357 0.1019 0.0927
Echinococcus granulosus ribokinase 0.0357 0.1019 0.1019
Trypanosoma brucei ingi protein (ORF1) 0.0219 0.0573 0.0573
Toxoplasma gondii kinase, pfkB family protein 0.0357 0.1019 0.1019
Trichomonas vaginalis ribokinase, putative 0.0357 0.1019 1
Brugia malayi RNase H family protein 0.0181 0.0449 0.0449
Onchocerca volvulus Putative pyridoxal kinase 0.0357 0.1019 0.0927
Schistosoma mansoni hypothetical protein 0.17 0.5365 0.5365
Onchocerca volvulus Ribonuclease H1 homolog 0.0181 0.0449 0.0266
Mycobacterium ulcerans fructokinase, PfkB 0.0357 0.1019 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0357 0.1019 0.1019
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.1019 1
Brugia malayi RNase H family protein 0.0181 0.0449 0.0449
Trypanosoma brucei ribokinase, putative 0.0357 0.1019 0.1019
Echinococcus granulosus ribonuclease H1 0.0181 0.0449 0.0449
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.0478 0.0478
Trypanosoma brucei ribokinase, putative 0.0357 0.1019 0.1019
Echinococcus granulosus geminin 0.0205 0.0526 0.0526
Trypanosoma brucei unspecified product 0.0219 0.0573 0.0573
Echinococcus multilocularis ribokinase 0.0357 0.1019 0.1019
Schistosoma mansoni phosphoglucomutase 0.0181 0.0449 0.0449
Trypanosoma brucei RNA helicase, putative 0.17 0.5365 0.5365
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0357 0.1019 0.5
Leishmania major ribokinase, putative 0.0357 0.1019 0.1019
Schistosoma mansoni hypothetical protein 0.0205 0.0526 0.0526
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.0478 0.0478
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0219 0.0573 0.0573
Trypanosoma cruzi adenosine kinase, putative 0.3132 1 1
Trypanosoma cruzi ribokinase, putative 0.0357 0.1019 0.1019
Brugia malayi Ribokinase 0.0357 0.1019 0.1019
Leishmania major ribonuclease H1, putative 0.0181 0.0449 0.0449
Schistosoma mansoni adenosine kinase 0.3132 1 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0357 0.1019 0.1019
Trypanosoma brucei ribonuclease H1 0.0181 0.0449 0.0449
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0357 0.1019 1
Trichomonas vaginalis ribonuclease H1, putative 0.0181 0.0449 0.4403
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0357 0.1019 0.1019
Schistosoma mansoni adenosine kinase 0.3132 1 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.1019 0.1019
Leishmania major adenosine kinase-like protein 0.0357 0.1019 0.1019
Echinococcus multilocularis adenosine kinase 0.3132 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0219 0.0573 0.0573
Treponema pallidum ribonuclease H (rnhA) 0.0181 0.0449 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 0.1019 0.1019
Leishmania major tagatose-6-phosphate kinase-like protein 0.0357 0.1019 0.1019
Entamoeba histolytica ribokinase, putative 0.0357 0.1019 1
Trypanosoma brucei adenosine kinase, putative 0.3132 1 1
Echinococcus granulosus adenosine kinase 0.3132 1 1
Schistosoma mansoni alpha-glucosidase 0.0164 0.0393 0.0393
Leishmania major adenosine kinase, putative 0.3132 1 1
Schistosoma mansoni phosphoglucomutase 0.0181 0.0449 0.0449
Schistosoma mansoni ribokinase 0.0357 0.1019 0.1019
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0357 0.1019 0.5
Leishmania major tagatose-6-phosphate kinase-like protein 0.0357 0.1019 0.1019
Schistosoma mansoni hypothetical protein 0.0205 0.0526 0.0526
Mycobacterium tuberculosis Adenosine kinase 0.0357 0.1019 0.5
Giardia lamblia Ribokinase 0.0357 0.1019 1
Schistosoma mansoni phosphoglucomutase 0.0181 0.0449 0.0449
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0181 0.0449 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0181 0.0449 0.0449
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.0478 0.0478
Trichomonas vaginalis ribokinase, putative 0.0357 0.1019 1
Schistosoma mansoni alpha-glucosidase 0.0164 0.0393 0.0393
Entamoeba histolytica fructokinase, putative 0.0357 0.1019 1
Leishmania major putative PfkB family sugar kinase 0.0357 0.1019 0.1019
Trichomonas vaginalis ribokinase, putative 0.0357 0.1019 1
Onchocerca volvulus 0.2775 0.8845 1
Trypanosoma brucei adenosine kinase, putative 0.3132 1 1
Entamoeba histolytica kinase, PfkB family 0.0357 0.1019 1
Echinococcus multilocularis geminin 0.0205 0.0526 0.0526
Mycobacterium tuberculosis Ribokinase RbsK 0.0357 0.1019 0.5
Onchocerca volvulus Ribokinase homolog 0.0357 0.1019 0.0927
Brugia malayi RNase H family protein 0.0181 0.0449 0.0449
Loa Loa (eye worm) hypothetical protein 0.3132 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.0478 0.0478
Trypanosoma brucei hypothetical protein, conserved 0.0219 0.0573 0.0573
Mycobacterium leprae Probable adenosine kinase adk 0.0357 0.1019 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0357 0.1019 0.1019
Trypanosoma cruzi adenosine kinase, putative 0.3132 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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