Detailed information for compound 917171

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 258.316 | Formula: C15H18N2O2
  • H donors: 0 H acceptors: 1 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1CCCn2c1cc(n2)COc1ccccc1
  • InChi: 1S/C15H18N2O2/c1-18-15-8-5-9-17-14(15)10-12(16-17)11-19-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3
  • InChiKey: ICSSNRVOONIPGW-UHFFFAOYSA-N  


Substructure search Similarity search

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 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 mansoni metabotropic 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 hypothetical protein 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 Metabotropic glutamate receptor precursor, putative 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 granulosus metabotropic glutamate receptor 5 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
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
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 granulosus serine:threonine protein kinase 0.0256 0.4877 0.4877
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.1042 0.1042
Echinococcus granulosus myosin light chain kinase smooth muscle 0.0256 0.4877 0.4877
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.0256 0.4877 0.4877
Loa Loa (eye worm) CAMK protein kinase 0.0007 0.0005 0.0046
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0005 0.0046
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0008 0.002 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0005 0.0046
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0666 0.0666
Loa Loa (eye worm) glutamate receptor 0.0049 0.0821 0.7879
Brugia malayi Receptor family ligand binding region containing protein 0.0013 0.011 0.1339
Onchocerca volvulus 0.0007 0.0005 0.2366
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0666 0.6994
Echinococcus granulosus GPCR family 3 C terminal 0.0008 0.002 0.002
Echinococcus multilocularis titin 0.0007 0.0005 0.0005
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0013 0.011 0.1055
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0005 0.0058
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0731 0.8905
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0518 1 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0013 0.011 0.1055
Onchocerca volvulus Poor gastrulation protein homolog 0.0008 0.002 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.1042 0.1042
Echinococcus multilocularis serine:threonine protein kinase 0.0256 0.4877 0.4877
Schistosoma mansoni titin 0.0007 0.0005 0.005
Schistosoma mansoni hypothetical protein 0.0008 0.002 0.0211
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0666 0.0666
Schistosoma mansoni serine/threonine protein kinase 0.0007 0.0005 0.005
Echinococcus granulosus titin 0.0007 0.0005 0.0005
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0952 1
Brugia malayi protein unc-22 0.0007 0.0005 0.0058
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0008 0.002 0.0244
Loa Loa (eye worm) hypothetical protein 0.006 0.1042 1
Echinococcus granulosus titin 0.0007 0.0005 0.0005
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.002 0.0192
Brugia malayi metabotropic glutamate receptor type 2 0.0024 0.0331 0.403
Loa Loa (eye worm) glutamate receptor 0.0019 0.0241 0.2313
Schistosoma mansoni metabotropic glutamate receptor 0.0024 0.0331 0.3476
Echinococcus multilocularis GPCR, family 3, C terminal 0.0008 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.1055

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 43 % Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells relative to glutamate ChEMBL. 24961642
EC50 (binding) = 5.54 Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells ChEMBL. 24961642
EC50 (binding) = 2907 nM Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells ChEMBL. 24961642

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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