Detailed information for compound 1561415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.751 | Formula: C17H13ClN2O
  • H donors: 0 H acceptors: 2 LogP: 3.07 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c(C1=O)ccc(n2)C#Cc1ccccc1Cl
  • InChi: 1S/C17H13ClN2O/c1-20-11-10-16-14(17(20)21)9-8-13(19-16)7-6-12-4-2-3-5-15(12)18/h2-5,8-9H,10-11H2,1H3
  • InChiKey: MKOHNZFXFNTIQA-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
Homo sapiens glutamate receptor, metabotropic 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 precursor. 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 Metabotropic glutamate receptor precursor, 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
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 subtype 5a (mGluR5a), 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 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
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 hormone receptor family member nhr-1 0.0531 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0531 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0251 0.4276 0.4182
Brugia malayi nuclear receptor NHR-88 0.0251 0.4276 0.4237
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0531 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0531 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0531 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0531 1 1
Brugia malayi nuclear receptor NHR-88 0.0531 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0531 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0531 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0281 0.4889 0.4805
Loa Loa (eye worm) hypothetical protein 0.0281 0.4889 0.4805
Schistosoma mansoni coup transcription factor 0.0531 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0281 0.4889 0.4889
Schistosoma mansoni nuclear hormone receptor 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.4889 0.4805
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0392 0.0392
Brugia malayi nuclear hormone receptor 0.0531 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0251 0.4276 0.4276
Schistosoma mansoni nuclear hormone receptor 0.0531 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0251 0.4276 0.4237
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Brugia malayi nuclear receptor RXR 0.0281 0.4889 0.4854
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0251 0.4276 0.4276
Echinococcus granulosus FTZ F1 alpha 0.0531 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0251 0.4276 0.4276
Onchocerca volvulus 0.0531 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0531 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0281 0.4889 0.4889
Echinococcus granulosus Nuclear hormone receptor HR96 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Brugia malayi nuclear hormone receptor family member odr-7 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0531 1 1
Brugia malayi steroid hormone receptor 0.0531 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0251 0.4276 0.4276
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0531 1 1
Schistosoma mansoni nuclear hormone receptor 0.0251 0.4276 0.4276
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.006 0.0392 0.0234
Brugia malayi hypothetical protein 0.0251 0.4276 0.4237
Echinococcus multilocularis ecdysone induced protein 78C 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0251 0.4276 0.4182
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0531 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0251 0.4276 0.4276
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0531 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0298 0.0298
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Echinococcus multilocularis thyroid hormone receptor alpha 0.0531 1 1
Loa Loa (eye worm) DR-78 0.0251 0.4276 0.4182
Schistosoma mansoni thyroid hormone receptor 0.0531 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0531 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0531 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0531 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0281 0.4889 0.4805
Brugia malayi conserved hypotetical protein 0.0251 0.4276 0.4237
Onchocerca volvulus Protein ultraspiracle homolog 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0281 0.4889 0.4854
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0392 0.0392
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0281 0.4889 0.4889
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0531 1 1
Brugia malayi nuclear receptor NHR-67 0.0251 0.4276 0.4237
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Schistosoma mansoni zinc finger protein 0.0251 0.4276 0.4276
Schistosoma mansoni thyroid hormone receptor 0.0531 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0531 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0531 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0251 0.4276 0.4276
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0531 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0531 1 1
Brugia malayi tailless protein 0.0251 0.4276 0.4237
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0531 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0531 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.4889 0.4805
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0531 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0251 0.4276 0.4276
Brugia malayi hypothetical protein 0.0281 0.4889 0.4854
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) hypothetical protein 0.0281 0.4889 0.4805
Brugia malayi nuclear hormone receptor 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor-like 1 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0281 0.4889 0.4889
Schistosoma mansoni nuclear receptor 0.0251 0.4276 0.4276
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0531 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0531 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0251 0.4276 0.4276
Echinococcus multilocularis FTZ F1 alpha 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Brugia malayi Nuclear hormone receptor-like 1 0.0281 0.4889 0.4854
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0531 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0531 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0251 0.4276 0.4237
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0531 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0531 1 1
Brugia malayi Nuclear hormone receptor E75 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0531 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0531 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0251 0.4276 0.4276
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0531 1 1
Brugia malayi hypothetical protein 0.0251 0.4276 0.4237
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Echinococcus multilocularis nuclear receptor nhr 48 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0531 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0251 0.4276 0.4276
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0531 1 1
Schistosoma mansoni nuclear receptor 0.0251 0.4276 0.4276
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0531 1 1
Brugia malayi hypothetical protein 0.0281 0.4889 0.4854
Brugia malayi nuclear receptor RXR 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor E75 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0531 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0531 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0251 0.4276 0.4182
Brugia malayi ecdysone receptor 0.0251 0.4276 0.4237
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0162 0.0094
Loa Loa (eye worm) hypothetical protein 0.0251 0.4276 0.4182
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0531 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0531 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0531 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0531 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0531 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0251 0.4276 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0531 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 916 nM Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay ChEMBL. 21531137
Imax (binding) = 70 % Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization at 10 uM by FLIPR assay relative to control ChEMBL. 21531137
Ki (binding) = 7.9 uM Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs ChEMBL. 21531137

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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