Detailed information for compound 206462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 249.262 | Formula: C13H15NO4
  • H donors: 3 H acceptors: 4 LogP: -1.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@](C1C[C@@H]1C(=O)O)(Cc1ccccc1)N
  • InChi: 1S/C13H15NO4/c14-13(12(17)18,10-6-9(10)11(15)16)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)/t9-,10?,13+/m0/s1
  • InChiKey: XQZXVWQHFHFIIL-BOURZNODSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, metabotropic 2 Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095

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
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0149 0.0307 0.0307
Echinococcus multilocularis integrin beta 2 0.0726 0.6953 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.0193 0.0019
Echinococcus granulosus metabotropic glutamate receptor 5 0.015 0.0325 0.0212
Schistosoma mansoni integrin alpha-ps 0.015 0.0319 0.0236
Loa Loa (eye worm) integrin beta-2 0.098 0.9879 0.9879
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0486 0.419 0.4241
Brugia malayi hypothetical protein 0.0149 0.0307 0.031
Loa Loa (eye worm) hypothetical protein 0.0149 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0486 0.419 0.419
Echinococcus granulosus integrin alpha ps 0.0288 0.1909 0.2551
Loa Loa (eye worm) hypothetical protein 0.015 0.0319 0.0319
Brugia malayi Integrin alpha pat-2 precursor 0.0642 0.5992 0.6066
Echinococcus multilocularis integrin alpha ps 0.0288 0.1909 0.2551
Schistosoma mansoni integrin beta subunit 0.0577 0.5238 0.8702
Brugia malayi Kelch motif family protein 0.0149 0.0307 0.031
Echinococcus multilocularis metabotropic glutamate receptor 5 0.015 0.0325 0.0212
Schistosoma mansoni integrin alpha-ps 0.0288 0.1909 0.2973
Echinococcus multilocularis integrin alpha 3 0.0492 0.4265 0.603
Echinococcus multilocularis integrin alpha ps 0.0288 0.1909 0.2551
Loa Loa (eye worm) hypothetical protein 0.0138 0.0182 0.0182
Echinococcus granulosus integrin alpha 3 0.0492 0.4265 0.603
Loa Loa (eye worm) hypothetical protein 0.0354 0.2674 0.2674
Brugia malayi Integrin beta pat-3 precursor 0.098 0.9879 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0325 0.0325
Loa Loa (eye worm) hypothetical protein 0.0504 0.4402 0.4402
Schistosoma mansoni integrin alpha 0.0642 0.5992 1
Echinococcus granulosus integrin beta 2 0.0726 0.6953 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibitory activity for Group II Metabotropic glutamate receptor in rat forebrain membranes by using [3H]-glutamate radioligand ChEMBL. 9464366
IC50 (functional) > 10 uM Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2 ChEMBL. 9464366
IC50 (functional) > 10 uM Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3 ChEMBL. 9464366
IC50 (functional) > 10 uM Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2 ChEMBL. 9464366
IC50 (functional) > 10 uM Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3 ChEMBL. 9464366

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.