Detailed information for compound 429739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.633 | Formula: C24H35N5OS
  • H donors: 4 H acceptors: 1 LogP: 2.8 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2c1cccc2
  • InChi: 1S/C24H35N5OS/c25-14-5-6-15-26-17-9-18-27-16-7-8-19-28-24(30)29-20-10-1-3-12-22(20)31-23-13-4-2-11-21(23)29/h1-4,10-13,26-27H,5-9,14-19,25H2,(H,28,30)
  • InChiKey: MXBHDQJXIIOJMJ-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, N-methyl D-aspartate 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290

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
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.5359 0.8137
Echinococcus multilocularis glutamate receptor 2 0.0058 0.0881 0.1379
Brugia malayi Glutamate receptor 2 precursor 0.0048 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0048 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0113 0.6196 0.9658
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.4478 0.7015
Echinococcus multilocularis nmda type glutamate receptor 0.0113 0.6196 0.9706
Schistosoma mansoni glutamate receptor NMDA 0.0115 0.6384 0.6384
Echinococcus granulosus glutamate NMDA receptor subunit 0.0115 0.6384 1
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.5359 0.8394
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0115 0.6384 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0058 0.0881 0.1379
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0058 0.0881 0.1379
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0058 0.0881 0.1379
Loa Loa (eye worm) glutamate receptor 1 0.0048 0 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0048 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0058 0.0881 0.1379
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.4478 0.6537

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.078 uM Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes ChEMBL. 17624774
IC50 (functional) = 0.078 uM Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes ChEMBL. 17624774
IC50 (functional) = 0.108 uM Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes ChEMBL. 17624774
IC50 (functional) = 0.108 uM Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes ChEMBL. 17624774
IC50 (functional) = 32.5 uM Cytotoxicity in mouse FM3A cells after 48 hrs ChEMBL. 17624774
IC50 (functional) = 32.5 uM Cytotoxicity in mouse FM3A cells after 48 hrs ChEMBL. 17624774

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.