Detailed information for compound 177190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.414 | Formula: C18H19F3N2O5S
  • H donors: 0 H acceptors: 4 LogP: 2.87 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
  • InChi: 1S/C18H19F3N2O5S/c1-2-27-17(24)12-28-16-7-3-6-15(9-16)23(11-14-5-4-8-22-10-14)29(25,26)13-18(19,20)21/h3-10H,2,11-13H2,1H3
  • InChiKey: HCFHMWMIALGRQP-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 2 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
Echinococcus granulosus metabotropic glutamate receptor 2 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
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
Loa Loa (eye worm) 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
Loa Loa (eye worm) glutamate receptor 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
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 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
Entamoeba histolytica prolyl oligopeptidase family protein 0.007 0.0222 0.5
Plasmodium vivax hypothetical protein, conserved 0.007 0.0222 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0878 1 1
Brugia malayi hypothetical protein 0.0226 0.2109 0.2069
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.007 0.0222 0.0222
Entamoeba histolytica dipeptidyl-peptidase, putative 0.007 0.0222 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0222 0.0104
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.007 0.0222 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0295 0.2951 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0222 0.0173
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0291 0.0291
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0295 0.2951 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.007 0.0222 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.007 0.0222 0.0222
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0295 0.2951 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0222 0.0104
Loa Loa (eye worm) prolyl oligopeptidase 0.0878 1 1
Entamoeba histolytica hypothetical protein, conserved 0.007 0.0222 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.007 0.0222 0.5
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0222 0.0173
Entamoeba histolytica dipeptidyl-peptidase, putative 0.007 0.0222 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.007 0.0222 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.007 0.0222 0.0222
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.012 0.007
Loa Loa (eye worm) hypothetical protein 0.007 0.0222 0.0104
Loa Loa (eye worm) hypothetical protein 0.0075 0.0291 0.0173
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0295 0.2951 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.2109 0.2013
Giardia lamblia Alanyl dipeptidyl peptidase 0.007 0.0222 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.007 0.0222 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.007 0.0222 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0295 0.2951 0.2951
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.007 0.0222 0.0222
Echinococcus granulosus acylamino acid releasing enzyme 0.007 0.0222 0.0222
Brugia malayi prolyl oligopeptidase family protein 0.0295 0.2951 0.2915
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0295 0.2951 0.2951
Trichomonas vaginalis conserved hypothetical protein 0.007 0.0222 0.5
Echinococcus granulosus prolyl endopeptidase 0.007 0.0222 0.0222
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0295 0.2951 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0222 0.0173
Echinococcus multilocularis prolyl endopeptidase 0.007 0.0222 0.0222
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0878 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.007 0.0222 0.0104
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.007 0.0222 0.0222
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0295 0.2951 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0291 0.0291
Mycobacterium tuberculosis Probable peptidase 0.007 0.0222 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0878 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.007 0.0222 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0295 0.2951 0.2951
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.007 0.0222 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0221 0.0221
Plasmodium falciparum peptidase, putative 0.007 0.0222 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0878 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 640 nM Effective concentration against metabotropic glutamate receptor 2 ChEMBL. 15149652
EC50 (binding) = 640 nM Effective concentration against metabotropic glutamate receptor 2 ChEMBL. 15149652

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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