Detailed information for compound 1663681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.347 | Formula: C19H16FN3O3
  • H donors: 0 H acceptors: 3 LogP: 2.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1noc(n1)C1CN(C(=O)C1)c1ccc(cc1)F
  • InChi: 1S/C19H16FN3O3/c1-25-16-4-2-3-12(9-16)18-21-19(26-22-18)13-10-17(24)23(11-13)15-7-5-14(20)6-8-15/h2-9,13H,10-11H2,1H3
  • InChiKey: DIFKNKWHLBSBSJ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Schistosoma mansoni metabotropic glutamate receptor 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
Schistosoma japonicum hypothetical protein 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
Loa Loa (eye worm) 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
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 precursor. 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) hypothetical protein 0.0026 0.034 0.042
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0022 0 0.5
Loa Loa (eye worm) phospholipase D 0.0026 0.034 0.042
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.2292 0.2292
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.1897 0.1897
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.2867 0.2867
Trypanosoma brucei cardiolipin synthetase, putative 0.0048 0.2246 1
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.161 0.161
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.161 0.1315
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.161 0.1315
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0022 0 0.5
Echinococcus multilocularis phospholipase D1 0.0139 1 1
Loa Loa (eye worm) glutamate receptor 0.0049 0.2292 0.2832
Chlamydia trachomatis phospholipase D superfamily protein 0.0022 0 0.5
Schistosoma mansoni phospholipase D 0.0139 1 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0048 0.2246 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.3262 0.3025
Loa Loa (eye worm) hypothetical protein 0.0116 0.8094 1
Plasmodium vivax cardiolipin synthetase, putative 0.0022 0 0.5
Trypanosoma brucei cardiolipin synthetase 0.0048 0.2246 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.5848 0.7225
Trypanosoma cruzi cardiolipin synthetase, putative 0.0048 0.2246 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.5848 0.7225
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0022 0 0.5
Echinococcus granulosus phospholipase D1 0.0139 1 1
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0026 0.034 1
Onchocerca volvulus Putative phospholipase D 0.0026 0.034 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0026 0.034 0.034
Echinococcus multilocularis phospholipase D 0.0122 0.8611 0.8562
Entamoeba histolytica phospholipase D, putative 0.0139 1 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0022 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0024 0.014 0.014
Echinococcus granulosus phospholipase D 0.0122 0.8611 0.8562
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0048 0.2246 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0022 0 0.5
Entamoeba histolytica phospholipase D, putative 0.0139 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.3262 0.3025
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.3262 0.403
Brugia malayi metabotropic glutamate receptor type 2 0.0024 0.014 0.014
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0022 0 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0048 0.2246 0.2246
Loa Loa (eye worm) hypothetical protein 0.0116 0.8094 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1100 nM Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method ChEMBL. 22832311
Emax (binding) = 48 % Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method ChEMBL. 22832311

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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