Detailed information for compound 1461700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.286 | Formula: C14H14N4O3
  • H donors: 1 H acceptors: 3 LogP: 2.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(c1oc2n(c1C)ncn2)C)Nc1ccccc1
  • InChi: 1S/C14H14N4O3/c1-9-12(21-13-15-8-16-18(9)13)10(2)20-14(19)17-11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,17,19)
  • InChiKey: GLKOLRAYQWILGD-UHFFFAOYSA-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 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

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
Echinococcus granulosus high affinity choline transporter 1 0.0088 0.1999 0.1548
Brugia malayi GH02984p 0.0088 0.1999 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0989 0.0989
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0088 0.1999 0.1548
Loa Loa (eye worm) hypothetical protein 0.006 0.1132 0.2886
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0533 0.0533
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0345 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0637 0.3187
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0345 1 1
Schistosoma mansoni inositol transporter 0.0345 1 1
Brugia malayi Sodium:solute symporter family protein 0.0088 0.1999 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0345 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.078 0.3903
Echinococcus granulosus sodium:myo inositol cotransporter 0.0345 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.1132 0.0633
Echinococcus multilocularis high affinity choline transporter 1 0.0088 0.1999 0.1548
Echinococcus granulosus solute carrier family 5 0.0345 1 1
Echinococcus multilocularis solute carrier family 5 0.0345 1 1
Schistosoma mansoni sodium/solute symporter 0.0088 0.1999 0.1999
Loa Loa (eye worm) hypothetical protein 0.0088 0.1999 1
Schistosoma mansoni inositol transporter 0.0345 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.1132 0.0633
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0088 0.1999 0.5
Schistosoma mansoni high-affinity choline transporter 0.0088 0.1999 0.1999
Onchocerca volvulus 0.0088 0.1999 0.5
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0088 0.1999 0.1548
Loa Loa (eye worm) hypothetical protein 0.0088 0.1999 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Non-competitive inhibition of mGluR5 in mouse astrocytes assessed as inhibition of L-quisqualate induced calcium release at 0.1 uM to 1 uM by FLIPR assay ChEMBL. 21051228
Activity (functional) Agonist activity at mGluR5 in mouse astrocytes assessed as calcium release by FLIPR assay ChEMBL. 21051228
IC50 (functional) = 7.2 Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization ChEMBL. 21051228

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.