Detailed information for compound 1491436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.963 | Formula: C28H26ClNO4
  • H donors: 1 H acceptors: 3 LogP: 6.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(Cc2c1ccc(c2)OCc1cccc(c1)c1ccc(c(c1)C(=O)O)Cl)C1CCCCC1
  • InChi: 1S/C28H26ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h4-6,9-15,22H,1-3,7-8,16-17H2,(H,32,33)
  • InChiKey: IBQPSJPBASPNCR-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 2 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 precursor. 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 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 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
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 mansoni metabotropic glutamate receptor 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
Loa Loa (eye worm) hypothetical protein 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 2   872 aa 822 aa 21.2 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0068 0.8746 0.8746
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0051 0.5624 0.5624
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.8746 0.8746
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.1728 0.1976
Loa Loa (eye worm) glutamate receptor 0.0024 0.0683 0.0683
Schistosoma mansoni tar DNA-binding protein 0.0068 0.8746 0.9768
Schistosoma mansoni tar DNA-binding protein 0.0068 0.8746 0.9768
Loa Loa (eye worm) TAR-binding protein 0.0068 0.8746 0.8746
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 1 1
Brugia malayi RNA binding protein 0.0068 0.8746 1
Brugia malayi TAR-binding protein 0.0068 0.8746 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.8746 0.9768
Toxoplasma gondii exonuclease III APE 0.002 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Loa Loa (eye worm) glutamate receptor 0.0061 0.743 0.743
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.5624 0.6281
Schistosoma mansoni metabotropic glutamate receptor 0.003 0.1728 0.193
Loa Loa (eye worm) RNA binding protein 0.0068 0.8746 0.8746
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.8746 0.9768
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.743 0.8495
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.8746 0.9768
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.8746 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.5624 0.5624
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.6384 0.7299
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.8954 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.8746 0.8746
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.27 uM Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels ChEMBL. 21155570
Emax (binding) = 63.3 % Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels relative to glutamate ChEMBL. 21155570

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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