Detailed information for compound 1525064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 258.726 | Formula: C13H7ClN2S
  • H donors: 0 H acceptors: 2 LogP: 3.76 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(C#Cc2csc(n2)C)cc(c1)Cl
  • InChi: 1S/C13H7ClN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
  • InChiKey: WJQVDPKXZRFKDK-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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
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 ko:K04606 glutamate receptor, metabotropic 3, 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 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 hypothetical protein 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 nuclear receptor NHR-88 0.0045 0.5944 0.8624
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0049 0.0071
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.8736 1
Echinococcus granulosus FTZ F1 alpha 0.0045 0.5944 0.5925
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 1 1
Brugia malayi ecdysteroid receptor 0.0045 0.5944 0.8624
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0045 0.5944 0.8624
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0045 0.5944 0.5925
Onchocerca volvulus Bile acid receptor homolog 0.0045 0.5944 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0045 0.5944 0.5925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0045 0.5944 0.5925
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0024 0.0049 0.0056
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0045 0.5944 0.8624
Echinococcus multilocularis ecdysone induced protein 78C 0.0045 0.5944 0.5925
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0045 0.5944 0.5925
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.5944 0.5925
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0045 0.5944 0.5925
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.5944 0.5925
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0045 0.5944 0.5925
Brugia malayi nuclear hormone receptor 0.0045 0.5944 0.8624
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.471 0.4684
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0045 0.5944 0.8624
Brugia malayi hypothetical protein 0.0024 0.0049 0.0071
Echinococcus granulosus ecdysone induced protein 78C 0.0045 0.5944 0.5925
Echinococcus multilocularis thyroid hormone receptor alpha 0.0045 0.5944 0.5925
Schistosoma mansoni thyroid hormone receptor 0.0045 0.5944 0.6805
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0045 0.5944 0.5925
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.5944 0.5925
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0045 0.5944 0.8624
Onchocerca volvulus 0.0045 0.5944 0.5
Brugia malayi nuclear receptor RXR 0.0024 0.0049 0.0071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0045 0.5944 0.5925
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0045 0.5944 0.5925
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0045 0.5944 0.8624
Schistosoma mansoni nuclear hormone receptor 0.0045 0.5944 0.6805
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.5628 0.8166
Schistosoma mansoni coup transcription factor 0.0045 0.5944 0.6805
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.471 0.5392
Onchocerca volvulus Protein ultraspiracle homolog 0.0045 0.5944 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0045 0.5944 0.6805
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0045 0.5944 0.6805
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.5944 0.6805
Loa Loa (eye worm) glutamate receptor 0.0049 0.6893 0.6877
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0045 0.5944 0.5925
Brugia malayi Steroid receptor seven-up type 2 0.0045 0.5944 0.8624
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.5944 0.8624
Loa Loa (eye worm) steroid hormone receptor 0.0045 0.5944 0.5925
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0045 0.5944 0.8624
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0045 0.5944 0.5925
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.5944 0.5925
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0045 0.5944 0.8624
Schistosoma mansoni thyroid hormone receptor 0.0045 0.5944 0.6805
Schistosoma mansoni RAR-like nuclear receptor 0.0045 0.5944 0.6805
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0045 0.5944 0.6805
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0045 0.5944 0.5925
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0045 0.5944 0.5925
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0045 0.5944 0.6805
Brugia malayi photoreceptor-specific nuclear receptor 0.0045 0.5944 0.8624
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.5944 0.8624
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0045 0.5944 0.6805
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0049 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.5944 0.8624
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0045 0.5944 0.5925
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0045 0.5944 0.6805
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.5944 0.8624
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.5944 0.8624
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.6893 1
Brugia malayi steroid hormone receptor 0.0045 0.5944 0.8624
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0045 0.5944 0.5925
Brugia malayi hypothetical protein 0.0024 0.0049 0.0071
Schistosoma mansoni retinoic acid receptor RXR 0.0045 0.5944 0.6805
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0049 0.0056
Echinococcus multilocularis FTZ F1 alpha 0.0045 0.5944 0.5925
Loa Loa (eye worm) hypothetical protein 0.0045 0.5944 0.5925
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0045 0.5944 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.5944 0.8624
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.471 0.4684
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.5944 0.8624
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0045 0.5944 0.5925

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.61 nM Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization ChEMBL. 21546249
Ki (binding) = 0.127 nM Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting ChEMBL. 21546249

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

No literature references available for this target.

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