Detailed information for compound 374759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.429 | Formula: C18H20N2O2S
  • H donors: 1 H acceptors: 3 LogP: 4.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(c2ccc(cc2)C(C)(C)C)c(sc1N(C)C)C(=O)O
  • InChi: 1S/C18H20N2O2S/c1-18(2,3)12-8-6-11(7-9-12)14-13(10-19)16(20(4)5)23-15(14)17(21)22/h6-9H,1-5H3,(H,21,22)
  • InChiKey: OLCMVCLJBGXVTE-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, ionotropic, AMPA 2 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, AMPA 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 2 883 aa 810 aa 34.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 4 902 aa 818 aa 33.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0061 0.0012 0.0012
Echinococcus granulosus methylthioadenosine phosphorylase 0.0061 0.0012 0.0012
Echinococcus granulosus glutamate receptor subunit protein glur 0.0124 0.2737 0.2737
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0124 0.2737 0.2737
Echinococcus multilocularis purine nucleoside phosphorylase 0.0233 0.7392 0.7392
Schistosoma mansoni methylthioadenosine phosphorylase 0.0061 0.0012 0.0012
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0061 0.0012 0.5
Echinococcus granulosus glutamate receptor 2 0.0152 0.3905 0.3905
Echinococcus granulosus glutamate receptor 2 0.0174 0.4866 0.4866
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0493 0.0493
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.7392 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0294 1 1
Trypanosoma brucei uridine phosphorylase 0.0061 0.0012 0.5
Loa Loa (eye worm) uridine phosphorylase 0.0061 0.0012 0.0016
Leishmania major methylthioadenosine phosphorylase, putative 0.0061 0.0012 0.5
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0061 0.0012 0.5
Echinococcus multilocularis glutamate receptor 2 0.0152 0.3905 0.3905
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Entamoeba histolytica hypothetical protein 0.0061 0.0012 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.1776 0.2403
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0294 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0061 0.0012 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0163 0.4373 0.4366
Echinococcus multilocularis glutamate receptor 2 0.0163 0.4373 0.4373
Echinococcus granulosus uridine phosphorylase 1 0.0061 0.0012 0.0012
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0493 0.0493
Schistosoma mansoni methylthioadenosine phosphorylase 0.0061 0.0012 0.0012
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0061 0.0012 0.5
Echinococcus granulosus glutamate receptor 1 0.0102 0.1776 0.1776
Echinococcus multilocularis glutamate receptor 2 0.0174 0.4866 0.4866
Loa Loa (eye worm) hypothetical protein 0.0102 0.1776 0.2403
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0061 0.0012 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0233 0.7392 0.7392
Chlamydia trachomatis AMP nucleosidase 0.0061 0.0012 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0061 0.0012 0.0012
Treponema pallidum pfs protein (pfs) 0.0061 0.0012 0.5
Echinococcus granulosus glutamate receptor 4 0.0102 0.1776 0.1776
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0294 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0294 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0233 0.7392 0.7392
Schistosoma mansoni uridine phosphorylase 0.0061 0.0012 0.0012
Loa Loa (eye worm) glutamate receptor 1 0.0163 0.4373 0.5916
Echinococcus multilocularis uridine phosphorylase 1 0.0061 0.0012 0.0012
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0061 0.0012 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0294 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0072 0.0493 0.0493
Treponema pallidum uridine phosphorylase (udp) 0.0061 0.0012 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0061 0.0012 0.5
Toxoplasma gondii phosphorylase family protein 0.0061 0.0012 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0294 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0493 0.0493
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Echinococcus multilocularis glutamate receptor 4 0.0102 0.1776 0.1776
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0493 0.0493
Toxoplasma gondii phosphorylase family protein 0.0061 0.0012 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0493 0.0493
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0493 0.0493
Loa Loa (eye worm) hypothetical protein 0.0102 0.1776 0.2403
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0061 0.0012 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0061 0.0012 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0294 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0163 0.4373 0.4366
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0294 1 1
Schistosoma mansoni uridine phosphorylase 0.0061 0.0012 0.0012
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0174 0.4866 0.4866
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0061 0.0012 0.0016
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0294 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0294 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0174 0.4866 0.4866

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 176 nM Activity against human GLUR2 flip expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) = 176 nM Activity against human GLUR2 flip expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) = 474 nM Activity against human GLUR4 flip expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) = 474 nM Activity against human GLUR4 flip expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) = 2854 nM Activity against human GLUR2 flop expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) = 2854 nM Activity against human GLUR2 flop expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) > 3000 nM Activity against human GLUR4 flop expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964
EC50 (functional) > 3000 nM Activity against human GLUR4 flop expressed in HEK293 cells assesed as glutamate-stimulated calcium influx by FLIPR assay ChEMBL. 16879964

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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