Detailed information for compound 230504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.446 | Formula: C18H22N2S
  • H donors: 0 H acceptors: 0 LogP: 5.67 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C
  • InChi: 1S/C18H22N2S/c1-20-9-8-18-7-3-2-4-15(18)17(20)10-13-5-6-14(19-12-21)11-16(13)18/h5-6,11,15,17H,2-4,7-10H2,1H3
  • InChiKey: BNMGAKYFGHEJFA-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 2B References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2A References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3B References
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3A Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

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
Brugia malayi Glutamate receptor 1 precursor 0.0162 0.2622 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0181 0.3639 0.3639
Loa Loa (eye worm) glutamate receptor 2 0.0162 0.2622 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0181 0.3639 0.3639
Echinococcus multilocularis glutamate receptor 2 0.0181 0.3639 0.3639
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0181 0.3639 0.3639
Echinococcus multilocularis nmda type glutamate receptor 0.0184 0.3813 0.3813
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0181 0.3639 0.3639
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0181 0.3639 0.3639
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0296 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0181 0.3639 0.3639
Brugia malayi Glutamate receptor 2 precursor 0.0162 0.2622 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0296 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0276 0.891 0.8522
Echinococcus granulosus nmda type glutamate receptor 0.0184 0.3813 0.3813
Loa Loa (eye worm) glutamate receptor 1 0.0162 0.2622 0.5
Echinococcus granulosus glutamate receptor 2 0.0181 0.3639 0.3639
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0181 0.3639 0.3639
Echinococcus multilocularis glutamate receptor 2 0.0162 0.2622 0.2622
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0181 0.3639 0.3639

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 uM Binding affinity against glycine binding site of N-methyl-D-aspartate glutamate receptor from rat synaptic plasma membrane(SPM) using [3H]-glycine; NA = No effect ChEMBL. 1433216
IC50 (binding) = 0.17 uM Inhibition of [3H]-1 binding to dextromethorpin binding site of guinea pig microsomal pellet P3 N-methyl-D-aspartate glutamate receptor ChEMBL. 1433216
IC50 (binding) = 0.17 uM Inhibition of [3H]-1 binding to dextromethorpin binding site of guinea pig microsomal pellet P3 N-methyl-D-aspartate glutamate receptor ChEMBL. 1433216
IC50 (binding) = 0.44 uM Binding affinity against dextromethorpin binding site associated with N-methyl-D-aspartate glutamate receptor from guinea pig mitochondrial pellet P2 determined using [3H]-1 as radioligand. ChEMBL. 1433216
IC50 (binding) = 0.44 uM Binding affinity against dextromethorpin binding site associated with N-methyl-D-aspartate glutamate receptor from guinea pig mitochondrial pellet P2 determined using [3H]-1 as radioligand. ChEMBL. 1433216
IC50 (binding) = 1.5 uM Binding affinity against dextromethorpin binding site of N-methyl-D-aspartate glutamate receptor from rat brain using [3H]-1 ChEMBL. 1433216
IC50 (binding) = 1.5 uM Binding affinity against dextromethorpin binding site of N-methyl-D-aspartate glutamate receptor from rat brain using [3H]-1 ChEMBL. 1433216
Inhibition (binding) = 60 % Binding affinity against PCP binding site associated with N-methyl-D-aspartate glutamate receptor from rat synaptic plasma membrane(SPM) determined using [3H]-TCP as radioligand. ChEMBL. 1433216
Inhibition (binding) = 60 % Binding affinity against PCP binding site associated with N-methyl-D-aspartate glutamate receptor from rat synaptic plasma membrane(SPM) determined using [3H]-TCP as radioligand. ChEMBL. 1433216
Protection (functional) = 0 % Anticonvulsant activity in rat supramaximal electroshock (MES) test expressed as % rats protected at a dose of 25-50 mg/kg. ChEMBL. 1433216

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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