Detailed information for compound 442811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 245.279 | Formula: C16H11N3
  • H donors: 0 H acceptors: 3 LogP: 2.87 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1)c1ccc2c(c1)nc(cc2)C
  • InChi: 1S/C16H11N3/c1-11-2-3-13-4-5-14(7-16(13)19-11)15-6-12(8-17)9-18-10-15/h2-7,9-10H,1H3
  • InChiKey: AYJCNPHACWMDIG-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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis metabotropic glutamate receptor 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
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
Schistosoma japonicum hypothetical protein 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
Schistosoma mansoni metabotropic glutamate receptor 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

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
Brugia malayi ecdysteroid receptor 0.0058 0.0868 0.0929
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0058 0.0868 0.0929
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0058 0.0868 0.0929
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0058 0.0868 0.0929
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0443 0.0475
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0951 0.1166
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0058 0.0868 0.1064
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0058 0.0868 0.0868
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0804 0.0804
Onchocerca volvulus Protein ultraspiracle homolog 0.0058 0.0868 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0058 0.0868 0.0929
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.059 0.0632
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.8474 0.9071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0058 0.0868 0.1024
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0058 0.0868 0.0868
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0058 0.0868 0.0929
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0058 0.0868 0.0868
Schistosoma mansoni steroid hormone receptor ad4bp 0.0058 0.0868 0.0868
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0058 0.0868 0.0929
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0058 0.0868 0.0868
Echinococcus granulosus FTZ F1 alpha 0.0058 0.0868 0.1064
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0058 0.0868 0.1064
Schistosoma mansoni RAR-like nuclear receptor 0.0058 0.0868 0.0868
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0058 0.0868 0.0868
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0058 0.0868 0.0868
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0058 0.0868 0.1064
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0286 0.816 0.816
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0296 0.8474 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0058 0.0868 0.0868
Brugia malayi photoreceptor-specific nuclear receptor 0.0058 0.0868 0.0929
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0058 0.0868 0.0868
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0058 0.0868 0.1064
Schistosoma mansoni coup transcription factor 0.0058 0.0868 0.0868
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0058 0.0868 0.1064
Loa Loa (eye worm) steroid hormone receptor 0.0058 0.0868 0.1024
Onchocerca volvulus Bile acid receptor homolog 0.0058 0.0868 0.5
Schistosoma mansoni hypothetical protein 0.0286 0.816 0.816
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0058 0.0868 0.0929
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0058 0.0868 0.0929
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0058 0.0868 0.0868
Brugia malayi nuclear receptor NHR-88 0.0058 0.0868 0.0929
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0868 0.0868
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0058 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.006 0.0951 0.1123
Schistosoma mansoni retinoic acid receptor RXR 0.0058 0.0868 0.0868
Echinococcus multilocularis ecdysone induced protein 78C 0.0058 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0058 0.0868 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0058 0.0868 0.1064
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0058 0.0868 0.0868
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Loa Loa (eye worm) glutamate receptor 0.0049 0.059 0.0696
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0058 0.0868 0.0868
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0058 0.0868 0.0929
Echinococcus granulosus ecdysone induced protein 78C 0.0058 0.0868 0.1064
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0058 0.0868 0.0929
Brugia malayi Steroid receptor seven-up type 2 0.0058 0.0868 0.0929
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0058 0.0868 0.1024
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Loa Loa (eye worm) hypothetical protein 0.0292 0.837 0.9877
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0058 0.0868 0.1024
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0058 0.0868 0.1024
Brugia malayi steroid hormone receptor 0.0058 0.0868 0.0929
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0337 0.0337
Onchocerca volvulus 0.0058 0.0868 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0058 0.0868 0.1024
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0058 0.0868 0.1064
Schistosoma mansoni thyroid hormone receptor 0.0343 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0058 0.0868 0.0929
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0058 0.0868 0.0929
Brugia malayi Nuclear hormone receptor-like 1 0.0323 0.9342 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0337 0.0413
Schistosoma mansoni thyroid hormone receptor 0.0343 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.8474 0.9071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0058 0.0868 0.1024
Brugia malayi nuclear hormone receptor 0.0058 0.0868 0.0929
Echinococcus multilocularis FTZ F1 alpha 0.0058 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0337 0.0337
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0058 0.0868 0.0929
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0286 0.816 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0058 0.0868 0.1024
Loa Loa (eye worm) hypothetical protein 0.0058 0.0868 0.1024

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 nM Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay ChEMBL. 17590335
IC50 (binding) = 23 nM Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay ChEMBL. 17590335

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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