Detailed information for compound 58084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 608.535 | Formula: C31H27Cl2N3O4S
  • H donors: 0 H acceptors: 2 LogP: 6.24 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1C1C(=C(N=c2n1cc(s2)c1c(Cl)cccc1Cl)C(=O)c1ccccc1)C(=O)OCCN(C)C
  • InChi: 1S/C31H27Cl2N3O4S/c1-35(2)16-17-40-30(38)26-27(29(37)19-10-5-4-6-11-19)34-31-36(28(26)20-12-7-8-15-23(20)39-3)18-24(41-31)25-21(32)13-9-14-22(25)33/h4-15,18,28H,16-17H2,1-3H3
  • InChiKey: NGXHQBDFQRAXJY-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
Loa Loa (eye worm) 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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
Schistosoma japonicum hypothetical protein 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
Echinococcus granulosus metabotropic glutamate receptor 2 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0025 0.0016 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0016 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0025 0.0016 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.0025 0.0016 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0025 0.0016 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0025 0.0016 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0025 0.0016 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.003 0.0093 0.0077
Mycobacterium ulcerans hypothetical protein 0.0642 1 1
Loa Loa (eye worm) glutamate receptor 0.0061 0.06 0.06
Leishmania major hypothetical protein, conserved 0.0025 0.0016 0.5
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0025 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0016 0.0016
Trichomonas vaginalis sphingosine kinase, putative 0.0025 0.0016 0.5
Loa Loa (eye worm) ceramide kinase 0.0025 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0642 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0439 0.0424
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.06 1
Schistosoma mansoni sphingoid long chain base kinase 0.0642 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0828 0.0813
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0025 0.0016 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0025 0.0016 0.5
Trichomonas vaginalis bmru protein, putative 0.0025 0.0016 0.5
Trypanosoma cruzi Sphingosine kinase 0.0025 0.0016 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0025 0.0016 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0025 0.0016 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0642 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.0439 0.0424
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0025 0.0016 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.0016 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0642 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0828 0.0828
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0025 0.0016 0.5
Trichomonas vaginalis bmru protein, putative 0.0025 0.0016 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.0016 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0735 0.072
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0093 0.1321
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0828 0.0813
Schistosoma mansoni sphingosine kinase A B 0.0642 1 1
Trypanosoma brucei Sphingosine kinase 0.0025 0.0016 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0025 0.0016 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0025 0.0016 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0025 0.0016 0.5
Mycobacterium tuberculosis Conserved protein 0.0642 1 1
Leishmania major sphingosine kinase A, B, putative 0.0025 0.0016 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0025 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0016 0.0016
Onchocerca volvulus Ceramide kinase 1 homolog 0.0025 0.0016 0.5
Trypanosoma cruzi Sphingosine kinase 0.0025 0.0016 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0051 0.0439 0.0424
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0507 0.8408
Trypanosoma cruzi diacylglycerol kinase, putative 0.0025 0.0016 0.5
Leishmania major diacylglycerol kinase-like protein 0.0025 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0016 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0016 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0025 0.0016 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0025 0.0016 0.0016
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0025 0.0016 0.5
Leishmania major diacylglycerol kinase, putative 0.0025 0.0016 0.5
Onchocerca volvulus 0.0025 0.0016 0.5
Loa Loa (eye worm) diacylglycerol kinase 2 0.0025 0.0016 0.0016

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10 uM Inhibition of 1S,3R-ACPD (10 microM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells ChEMBL. 10386938
Ki (binding) > 10 uM Inhibition of 1S,3R-ACPD (10 microM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells ChEMBL. 10386938

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.

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