Detailed information for compound 1729403

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.382 | Formula: C20H20F2N2O2
  • H donors: 2 H acceptors: 2 LogP: 3.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)N[C@H]1CCC[C@@H](C1)NC(=O)c1cccc(c1)F
  • InChi: 1S/C20H20F2N2O2/c21-15-6-1-4-13(10-15)19(25)23-17-8-3-9-18(12-17)24-20(26)14-5-2-7-16(22)11-14/h1-2,4-7,10-11,17-18H,3,8-9,12H2,(H,23,25)(H,24,26)/t17-,18-/m0/s1
  • InChiKey: UBMPPNBPDAFAEE-ROUUACIJSA-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
Echinococcus granulosus metabotropic glutamate receptor 5 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 hypothetical protein 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 2 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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Loa Loa (eye worm) glutamate receptor 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 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

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
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0353 0.0782 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0353 0.0782 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0353 0.0782 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0353 0.0782 0.0782
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.006 0.0762
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0353 0.0782 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0353 0.0782 0.5
Leishmania major hypothetical protein, conserved 0.0353 0.0782 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0353 0.0782 0.0726
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0353 0.0782 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0353 0.0782 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0353 0.0782 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0353 0.0782 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0353 0.0782 0.5
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0353 0.0782 1
Brugia malayi cDNA sequence BC016226 0.0353 0.0782 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0353 0.0782 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0353 0.0782 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0086 0.0027
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0086 0.0617
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0041 0.0041
Brugia malayi RE18450p 0.0353 0.0782 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0353 0.0782 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0353 0.0782 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0049 0.0622
Schistosoma mansoni fad oxidoreductase 0.0353 0.0782 0.0782
Schistosoma mansoni NAD dehydrogenase 0.0353 0.0782 0.0782
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0353 0.0782 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.0782 0.0726
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0353 0.0782 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0075 0.0075
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0086 0.0617
Schistosoma mansoni fad oxidoreductase 0.0353 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.0353 0.0782 0.0726
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0353 0.0782 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0353 0.0782 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0353 0.0782 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0353 0.0782 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0353 0.0782 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0353 0.0782 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.3882 0.9162 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0353 0.0782 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0353 0.0782 0.0782
Toxoplasma gondii hypothetical protein 0.0353 0.0782 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0353 0.0782 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0353 0.0782 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0353 0.0782 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.0782 0.0726
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0353 0.0782 0.5
Leishmania major hypothetical protein, conserved 0.0353 0.0782 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0353 0.0782 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 593 nM Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay ChEMBL. 23357634

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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