Detailed information for compound 160058

Basic information

Technical information
  • TDR Targets ID: 160058
  • Name: 2-amino-3-[3-oxo-5-(1H-1,2,4-triazol-5-yl)-1, 2-oxazol-4-yl]propanoic acid
  • MW: 239.188 | Formula: C8H9N5O4
  • H donors: 4 H acceptors: 6 LogP: -3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(Cc1c(O)noc1c1n[nH]cn1)N
  • InChi: 1S/C8H9N5O4/c9-4(8(15)16)1-3-5(17-13-7(3)14)6-10-2-11-12-6/h2,4H,1,9H2,(H,13,14)(H,15,16)(H,10,11,12)
  • InChiKey: IMVRZWRPWASEGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-3-[3-oxo-5-(1H-1,2,4-triazol-5-yl)isoxazol-4-yl]propanoic acid
  • 2-amino-3-[3-oxo-5-(1H-1,2,4-triazol-5-yl)-4-isoxazolyl]propanoic acid
  • 2-azanyl-3-[3-oxo-5-(1H-1,2,4-triazol-5-yl)-1,2-oxazol-4-yl]propanoic acid
  • 2-amino-3-[3-keto-5-(1H-1,2,4-triazol-5-yl)-4-isoxazolin-4-yl]propionic acid
  • 2-amino-3-[3-oxo-5-(2H-1,2,4-triazol-3-yl)-1,2-oxazol-4-yl]propanoic acid
  • 2-amino-3-[3-oxo-5-(2H-1,2,4-triazol-3-yl)isoxazol-4-yl]propanoic acid
  • 2-amino-3-[3-oxo-5-(2H-1,2,4-triazol-3-yl)-4-isoxazolyl]propanoic acid
  • 2-amino-3-[3-keto-5-(2H-1,2,4-triazol-3-yl)isoxazol-4-yl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, AMPA 4 References
Homo sapiens glutamate receptor, ionotropic, AMPA 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, AMPA 2 References
Homo sapiens glutamate receptor, ionotropic, AMPA 3 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 2 883 aa 810 aa 34.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 4 902 aa 818 aa 33.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 1 906 aa 779 aa 33.5 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 3 894 aa 804 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor subunit protein glur 0.0249 0.0127 0.1492
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0408 0.0793 0.9295
Loa Loa (eye worm) hypothetical protein 0.0408 0.0793 0.1635
Echinococcus granulosus metabotropic glutamate receptor 5 0.0408 0.0793 0.9295
Brugia malayi metabotropic glutamate receptor type 2 0.0408 0.0793 0.1635
Echinococcus multilocularis glutamate receptor 2 0.0423 0.0854 1
Loa Loa (eye worm) hypothetical protein 0.1342 0.47 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0311 0.0387 0.0387
Brugia malayi Glutamate receptor 2 precursor 0.0325 0.0447 0.0893
Brugia malayi Trypsin family protein 0.1342 0.47 1
Echinococcus granulosus glutamate receptor 2 0.0378 0.0666 0.7803
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1342 0.47 0.47
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0423 0.0854 1
Loa Loa (eye worm) glutamate receptor 1 0.0325 0.0447 0.0893
Brugia malayi Glutamate receptor 1 precursor 0.0325 0.0447 0.0893
Loa Loa (eye worm) glutamate receptor 0.0311 0.0387 0.0764
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0423 0.0854 1
Echinococcus multilocularis glutamate receptor 2 0.0325 0.0447 0.5233
Toxoplasma gondii PAN domain-containing protein 0.1299 0.4519 0.5
Loa Loa (eye worm) hypothetical protein 0.1342 0.47 1
Echinococcus multilocularis glutamate receptor 2 0.0378 0.0666 0.7803
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1342 0.47 0.47
Toxoplasma gondii PAN domain-containing protein 0.1299 0.4519 0.5
Echinococcus granulosus glutamate receptor 2 0.0423 0.0854 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0249 0.0127 0.1492
Onchocerca volvulus 0.1342 0.47 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 63 uM Electrophysiological study in rat cortical slice model ChEMBL. 9288165
IC50 (binding) = 1.5 uM In vitro binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as radioligand ChEMBL. 9288165
IC50 (binding) = 1.5 uM In vitro binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as radioligand ChEMBL. 9288165
IC50 (binding) = 58 uM In vitro binding affinity against Ionotropic glutamate receptor kainate (kainic acid) using [3H]-KAIN as radioligand ChEMBL. 9288165
IC50 (binding) = 58 uM In vitro binding affinity against Ionotropic glutamate receptor kainate (kainic acid) using [3H]-KAIN as radioligand ChEMBL. 9288165
IC50 (binding) > 100 uM In vitro binding affinity against N-methyl-D-aspartate glutamate receptor using [3H]-CPG 39653 as radioligand ChEMBL. 9288165
IC50 (binding) > 100 uM In vitro binding affinity against N-methyl-D-aspartate glutamate receptor using [3H]-CPG 39653 as radioligand ChEMBL. 9288165
pKa < 2.4 pKa value determined by potentiometric titrations. 4.6 is the equivalence volume; initial titrant volume is 10.2 ChEMBL. 9288165

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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