Detailed information for compound 1778916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.344 | Formula: C16H12N2OS
  • H donors: 0 H acceptors: 2 LogP: 2.96 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(Cc2c1sc(n2)C#Cc1ccccc1)C1CC1
  • InChi: 1S/C16H12N2OS/c19-16-15-13(10-18(16)12-7-8-12)17-14(20-15)9-6-11-4-2-1-3-5-11/h1-5,12H,7-8,10H2
  • InChiKey: HRIYEGUZEJBTMT-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
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
Echinococcus multilocularis 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
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative 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 2 3 (mglur group 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 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
Echinococcus granulosus metabotropic glutamate receptor 5 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 granulosus metabotropic glutamate receptor 2 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 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 metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0308 0.0308
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0689 1 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.0689 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0305 0.4233 0.4233
Echinococcus multilocularis neutral amino acid transporter A 0.0689 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0258 0.0258
Echinococcus granulosus excitatory amino acid transporter 2 0.0689 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0689 1 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0689 1 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0689 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0689 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0547 0.0297
Echinococcus granulosus neutral amino acid transporter A 0.0689 1 1
Chlamydia trachomatis glutamate symporter 0.0689 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0305 0.4233 0.408
Echinococcus multilocularis excitatory amino acid transporter 2 0.0689 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0689 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0689 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0547 0.0297
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0377 0.0377
Echinococcus multilocularis excitatory amino acid transporter 2 0.0689 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0689 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0478 0.0478
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0689 1 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0689 1 1
Echinococcus granulosus neutral amino acid transporter 0.0689 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0689 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0305 0.4233 0.408
Echinococcus granulosus excitatory amino acid transporter 2 0.0689 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0689 1 1
Treponema pallidum glutamate transporter 0.0305 0.4233 0.5
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0305 0.4233 0.4233
Loa Loa (eye worm) excitatory amino acid transporter 0.0689 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0689 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0689 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0547 0.0177
Echinococcus multilocularis neutral amino acid transporter A 0.0689 1 1
Treponema pallidum glutamate/aspartate transporter 0.0305 0.4233 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 10000 nM Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay ChEMBL. 23770058
Emax (binding) = 11 % Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay relative to control ChEMBL. 23770058
IC50 (binding) = 23 nM Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay ChEMBL. 23770058
Inhibition (binding) = 59 % Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay relative to control ChEMBL. 23770058

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.

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