Detailed information for compound 327066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.308 | Formula: C17H11FN6
  • H donors: 0 H acceptors: 5 LogP: 3.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(cc(c1)n1nnc(n1)c1ccccn1)c1ccccn1
  • InChi: 1S/C17H11FN6/c18-13-9-12(15-5-1-3-7-19-15)10-14(11-13)24-22-17(21-23-24)16-6-2-4-8-20-16/h1-11H
  • InChiKey: OIKKTQWLFJQNKN-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
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
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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
Loa Loa (eye worm) hypothetical protein 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 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
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
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0089 0.1531 0.6515
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0399 0.0133
Trichomonas vaginalis conserved hypothetical protein 0.0391 1 1
Brugia malayi proprotein convertase 2 0.0092 0.1616 0.1383
Brugia malayi neuroendocrine convertase 1 precursor 0.0092 0.1616 0.1383
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0089 0.1531 0.1531
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0176 0.0559
Plasmodium falciparum macrophage migration inhibitory factor 0.0391 1 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0715 0.2274
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0167 0.3708 0.3708
Echinococcus granulosus neuroendocrine convertase 2 0.0092 0.1616 0.5135
Brugia malayi celfurPC protein 0.0118 0.235 0.2138
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0176 0.0749
Giardia lamblia Macrophage migration inhibitory factor 0.0391 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0176 0.0559
Loa Loa (eye worm) hypothetical protein 0.0147 0.3146 0.3146
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0715 0.3045
Loa Loa (eye worm) endoprotease bli-4 0.0147 0.3146 0.3146
Leishmania major macrophage migration inhibitory factor-like protein 0.0391 1 0.5
Brugia malayi endoprotease bli-4 precursor 0.0147 0.3146 0.2956
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0391 1 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0391 1 0.5
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0391 1 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0391 1 1
Loa Loa (eye worm) glutamate receptor 0.0049 0.0399 0.0399
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0587 0.1864
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0167 0.3708 0.3708
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0089 0.1531 0.1531
Echinococcus granulosus furin 0.0147 0.3146 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0147 0.3146 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0643 0.0643
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0391 1 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0089 0.1531 0.4865
Echinococcus multilocularis 0.0118 0.235 1
Schistosoma mansoni furin-1 (S08 family) 0.0064 0.0819 0.2603
Leishmania major macrophage migration inhibitory factor-like protein 0.0391 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0715 0.0715
Echinococcus multilocularis neuroendocrine convertase 2 0.0092 0.1616 0.6877

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39 nM Antagonistic activity of the compound against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist ChEMBL. 15482907
IC50 (functional) = 39 nM Antagonistic activity of the compound against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist ChEMBL. 15482907
Ki (binding) = 95 nM Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes ChEMBL. 15482907
Ki (binding) = 95 nM Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes ChEMBL. 15482907

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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