Detailed information for compound 322108

Basic information

Technical information
  • TDR Targets ID: 322108
  • Name: 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulf anylmethyl)phenyl]methoxy]phenyl]-3-methylbut an-1-one
  • MW: 421.552 | Formula: C25H27NO3S
  • H donors: 1 H acceptors: 3 LogP: 5.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)c1ccc(c(c1O)C)OCc1ccc(cc1)CSc1ccncc1)C
  • InChi: 1S/C25H27NO3S/c1-17(2)14-23(27)22-8-9-24(18(3)25(22)28)29-15-19-4-6-20(7-5-19)16-30-21-10-12-26-13-11-21/h4-13,17,28H,14-16H2,1-3H3
  • InChiKey: LOCKQNUKWBIMMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-hydroxy-3-methyl-4-[[4-(4-pyridylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methyl-butan-1-one
  • 1-[2-hydroxy-3-methyl-4-[[4-[(4-pyridylthio)methyl]phenyl]methoxy]phenyl]-3-methyl-1-butanone
  • 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methyl-butan-1-one
  • 1-[2-hydroxy-3-methyl-4-[4-[(4-pyridylthio)methyl]benzyl]oxy-phenyl]-3-methyl-butan-1-one
  • 1-[2-hydroxy-3-methyl-4-[[4-[(4-pyridylthio)methyl]phenyl]methoxy]phenyl]-3-methylbutan-1-one

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 granulosus metabotropic glutamate receptor 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
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative 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
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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
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
Loa Loa (eye worm) glutamate receptor 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
Leishmania major nucleoside phosphorylase-like protein 0.014 0.1196 0.5
Trichomonas vaginalis conserved hypothetical protein 0.014 0.1196 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.014 0.1196 0.1143
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.014 0.1196 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.0996 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0322 0.0265
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.014 0.1196 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0527 0.0254
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Mycobacterium tuberculosis Hypothetical protein 0.014 0.1196 0.5
Chlamydia trachomatis AMP nucleosidase 0.014 0.1196 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.014 0.1196 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0279 0.0221
Schistosoma mansoni uridine phosphorylase 0.0996 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.014 0.1196 0.1196
Leishmania major methylthioadenosine phosphorylase, putative 0.014 0.1196 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.014 0.1196 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Toxoplasma gondii Purine nucleoside phosphorylase 0.014 0.1196 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Schistosoma mansoni purine nucleoside phosphorylase 0.014 0.1196 0.1143
Trypanosoma cruzi nucleoside phosphorylase, putative 0.014 0.1196 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.014 0.1196 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.014 0.1196 0.1143
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0381 0.0324
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Trypanosoma brucei uridine phosphorylase 0.014 0.1196 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0467 0.0411
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.014 0.1196 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.014 0.1196 0.1143
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Brugia malayi MTAP 0.014 0.1196 0.1143
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.014 0.1196 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Treponema pallidum pfs protein (pfs) 0.014 0.1196 0.5
Mycobacterium leprae probable uridine phosphorylase 0.0996 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.014 0.1196 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Loa Loa (eye worm) uridine phosphorylase 0.0996 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.014 0.1196 0.1143
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.014 0.1196 0.5
Schistosoma mansoni uridine phosphorylase 0.0996 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Echinococcus multilocularis methylthioadenosine phosphorylase 0.014 0.1196 0.0943
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.014 0.1196 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.014 0.1196 0.0943
Treponema pallidum uridine phosphorylase (udp) 0.014 0.1196 0.5
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.014 0.1196 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0996 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.014 0.1196 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.014 0.1196 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0527 0.0254
Entamoeba histolytica hypothetical protein 0.014 0.1196 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.014 0.1196 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0527 0.0527
Toxoplasma gondii phosphorylase family protein 0.014 0.1196 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.014 0.1196 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.1196 0.0943
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.014 0.1196 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.014 0.1196 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.014 0.1196 0.5
Toxoplasma gondii phosphorylase family protein 0.014 0.1196 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.1196 0.0943
Loa Loa (eye worm) glutamate receptor 0.0061 0.0381 0.0381
Trypanosoma cruzi nucleoside phosphorylase, putative 0.014 0.1196 0.5
Trichomonas vaginalis conserved hypothetical protein 0.014 0.1196 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.014 0.1196 0.5
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.014 0.1196 0.1143
Giardia lamblia UPL-1 0.014 0.1196 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 770 nM Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]-GTP gama S binding assay ChEMBL. 15501058
EC50 (functional) = 770 nM Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]-GTP gama S binding assay ChEMBL. 15501058
Potentiation (binding) = 78 % Potentiation as percent of maximum glutamate response at 1 mM ChEMBL. 15501058
Potentiation (binding) = 78 % Potentiation as percent of maximum glutamate response at 1 mM ChEMBL. 15501058

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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