Detailed information for compound 446020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 249.243 | Formula: C15H8FN3
  • H donors: 0 H acceptors: 3 LogP: 2.6 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(F)cc(c1)c1ncc2c(c1)nccc2
  • InChi: 1S/C15H8FN3/c16-13-5-10(8-17)4-12(6-13)15-7-14-11(9-19-15)2-1-3-18-14/h1-7,9H
  • InChiKey: PSQNPPVCWZBHDY-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
Rattus norvegicus Metabotropic glutamate receptor 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor precursor, 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
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
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) 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 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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

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 brucei histone deacetylase, putative 0.1041 0.9786 0.9627
Echinococcus granulosus histone deacetylase 6 0.1041 0.9786 0.9786
Brugia malayi histone deacetylase 11 0.0477 0.4263 0.4244
Onchocerca volvulus Histone deacetylase 10 homolog 0.0477 0.4263 0.5
Echinococcus multilocularis histone deacetylase 1 0.1063 1 1
Echinococcus granulosus histone deacetylase 8 0.0477 0.4263 0.4263
Echinococcus granulosus histone deacetylase 1 0.1063 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.1063 1 1
Plasmodium vivax histone deacetylase 1, putative 0.1063 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.1063 1 1
Echinococcus multilocularis histone deacetylase 6 0.1041 0.9786 0.9786
Loa Loa (eye worm) hypothetical protein 0.0477 0.4263 0.4218
Echinococcus granulosus histone deacetylase 6 0.1041 0.9786 0.9786
Echinococcus multilocularis histone deacetylase 0.1041 0.9786 0.9786
Trypanosoma cruzi histone deacetylase, putative 0.1041 0.9786 0.9627
Echinococcus multilocularis histone deacetylase 3 0.1063 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.5318 0.5282
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Loa Loa (eye worm) histone deacetylase 0.1041 0.9786 0.9784
Leishmania major histone deacetylase, putative 0.1063 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1063 1 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0188 0.0188
Trypanosoma brucei histone deacetylase 3 0.1041 0.9786 0.9627
Schistosoma mansoni histone deacetylase 1 2 3 0.0477 0.4263 0.4263
Brugia malayi Histone deacetylase family protein 0.1041 0.9786 0.9785
Echinococcus multilocularis histone deacetylase 7 0.1041 0.9786 0.9786
Plasmodium falciparum histone deacetylase 1 0.1063 1 1
Echinococcus multilocularis histone deacetylase 6 0.1061 0.9982 0.9982
Loa Loa (eye worm) histone deacetylase 11 0.0477 0.4263 0.4218
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.1063 1 1
Loa Loa (eye worm) histone deacetylase 1 0.1063 1 1
Schistosoma mansoni histone deacetylase hda2 0.1061 0.9982 0.9982
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0188 0.0188
Brugia malayi Histone deacetylase 1 0.1063 1 1
Loa Loa (eye worm) histone deacetylase 3 0.1063 1 1
Loa Loa (eye worm) hypothetical protein 0.1063 1 1
Schistosoma mansoni histone deacetylase 0.1063 1 1
Schistosoma mansoni histone deacetylase 4 5 0.1041 0.9786 0.9786
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0078 0.0045
Schistosoma mansoni histone deacetylase hda2 0.0477 0.4263 0.4263
Entamoeba histolytica histone deacetylase, putative 0.1063 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1063 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Brugia malayi Histone deacetylase family protein 0.1041 0.9786 0.9785
Echinococcus multilocularis histone deacetylase 6 0.1041 0.9786 0.9786
Plasmodium vivax histone deacetylase 2, putative 0.1041 0.9786 0.9627
Leishmania major histone deacetylase, putative 0.1063 1 1
Giardia lamblia Histone deacetylase 0.1063 1 0.5
Trypanosoma brucei histone deacetylase 1 0.1063 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0188 0.0111
Loa Loa (eye worm) hypothetical protein 0.0565 0.5122 0.5084
Echinococcus multilocularis histone deacetylase 8 0.0477 0.4263 0.4263
Trypanosoma cruzi histone deacetylase, putative 0.1041 0.9786 0.9627
Trypanosoma cruzi histone deacetylase, putative 0.1041 0.9786 0.9627
Echinococcus granulosus histone deacetylase 3 0.1063 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.1041 0.9786 0.9784
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.1063 1 1
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.1041 0.9786 0.9786
Trypanosoma brucei histone deacetylase 4 0.1041 0.9786 0.9627
Trichomonas vaginalis histone deacetylase, putative 0.1063 1 0.5
Plasmodium vivax histone deacetylase, putative 0.1041 0.9786 0.9627
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0143 0.0143
Echinococcus granulosus histone deacetylase 7 0.1041 0.9786 0.9786
Echinococcus granulosus histone deacetylase 6 0.1061 0.9982 0.9982
Echinococcus granulosus histone deacetylase 0.1041 0.9786 0.9786
Schistosoma mansoni histone deacetylase 0.1063 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.1063 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.1041 0.9786 0.9627
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1063 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1590 nM Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization ChEMBL. 17936624
IC50 (functional) = 1590 nM Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization ChEMBL. 17936624

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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