Detailed information for compound 442818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.396 | Formula: C21H20N2O
  • H donors: 0 H acceptors: 2 LogP: 5.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(OCC(C)C)cc(c1)c1ccc2c(c1)nc(cc2)C
  • InChi: 1S/C21H20N2O/c1-14(2)13-24-20-9-16(12-22)8-19(10-20)18-7-6-17-5-4-15(3)23-21(17)11-18/h4-11,14H,13H2,1-3H3
  • InChiKey: HPDNDHJWHRZLDU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
Echinococcus granulosus metabotropic glutamate receptor 5 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 multilocularis 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
Brugia malayi Metabotropic glutamate receptor precursor. 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) 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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 hepatocyte nuclear factor 4 alpha 0.0039 0.4707 0.4707
Brugia malayi Nuclear hormone receptor-like 1 0.0039 0.4707 0.6598
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.7134 1
Onchocerca volvulus 0.0039 0.4707 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0024 0.0775 0.1087
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0039 0.4707 0.4707
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0039 0.4707 0.4707
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0039 0.4707 0.4707
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0039 0.4707 0.6598
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.4707 0.6598
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0039 0.4707 0.6598
Brugia malayi Steroid receptor seven-up type 2 0.0039 0.4707 0.6598
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0039 0.4707 0.6598
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.4707 0.4707
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.4707 0.6598
Schistosoma mansoni RAR-like nuclear receptor 0.0039 0.4707 0.5328
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0039 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0039 0.4707 0.6598
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0039 0.4707 0.6598
Loa Loa (eye worm) glutamate receptor 0.0049 0.7134 0.7134
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0039 0.4707 0.5328
Schistosoma mansoni steroid hormone receptor ad4bp 0.0039 0.4707 0.5328
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.512 0.5796
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0039 0.4707 0.5328
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0039 0.4707 0.5328
Schistosoma mansoni nuclear hormone receptor 0.0039 0.4707 0.5328
Echinococcus multilocularis thyroid hormone receptor alpha 0.0039 0.4707 0.4707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.4707 0.4707
Schistosoma mansoni thyroid hormone receptor 0.0039 0.4707 0.5328
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.4707 0.4707
Echinococcus multilocularis ecdysone induced protein 78C 0.0039 0.4707 0.4707
Schistosoma mansoni thyroid hormone receptor 0.0039 0.4707 0.5328
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0039 0.4707 0.4707
Schistosoma mansoni coup transcription factor 0.0039 0.4707 0.5328
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.4707 0.6598
Brugia malayi nuclear hormone receptor 0.0039 0.4707 0.6598
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0039 0.4707 0.4707
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0039 0.4707 0.4707
Brugia malayi steroid hormone receptor 0.0039 0.4707 0.6598
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0039 0.4707 0.5328
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0039 0.4707 0.5328
Brugia malayi ecdysteroid receptor 0.0039 0.4707 0.6598
Echinococcus granulosus ecdysone induced protein 78C 0.0039 0.4707 0.4707
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0039 0.4707 0.4707
Brugia malayi nuclear receptor NHR-88 0.0039 0.4707 0.6598
Schistosoma mansoni metabotropic glutamate receptor 0.0024 0.0775 0.0878
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.4707 0.6598
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0039 0.4707 0.5328
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0039 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0039 0.4707 0.4707
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0039 0.4707 0.4707
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0039 0.4707 0.4707
Echinococcus multilocularis FTZ F1 alpha 0.0039 0.4707 0.4707
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.4707 0.6598
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0039 0.4707 0.5328
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0039 0.4707 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0039 0.4707 0.4707
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.4707 0.6598
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.512 0.512
Onchocerca volvulus Protein ultraspiracle homolog 0.0039 0.4707 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.4707 0.4707
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.5967 0.8365
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.8834 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0039 0.4707 0.6598
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.512 0.512
Loa Loa (eye worm) steroid hormone receptor 0.0039 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0039 0.4707 0.4707
Onchocerca volvulus Bile acid receptor homolog 0.0039 0.4707 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0039 0.4707 0.6598
Brugia malayi photoreceptor-specific nuclear receptor 0.0039 0.4707 0.6598
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0039 0.4707 0.4707
Echinococcus granulosus FTZ F1 alpha 0.0039 0.4707 0.4707
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0039 0.4707 0.4707

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12000 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) = 12000 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.