Detailed information for compound 444314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.443 | Formula: C21H26N2O3
  • H donors: 3 H acceptors: 4 LogP: 2.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1CC[C@@](CC1)(O)c1ncc(c(c1)C)O)CCc1ccccc1
  • InChi: 1S/C21H26N2O3/c1-15-13-19(22-14-18(15)24)21(26)11-9-17(10-12-21)23-20(25)8-7-16-5-3-2-4-6-16/h2-6,13-14,17,24,26H,7-12H2,1H3,(H,23,25)/t17-,21+
  • InChiKey: WPZXDDIBQQGCJK-UEDWGHLCSA-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
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
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 multilocularis glutamate (NMDA) receptor subunit 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

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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0079 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0035 0.0704 0.0704
Plasmodium falciparum proteasome subunit beta type-5 0.0079 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0079 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0079 1 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0079 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0079 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0076 0.9226 0.9226
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0079 1 1
Echinococcus granulosus proteasome prosome macropain 0.0079 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0079 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0079 1 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0076 0.9226 0.9226
Plasmodium vivax proteasome subunit beta type-5, putative 0.0079 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0035 0.0704 0.0704
Mycobacterium ulcerans proteasome PrcB 0.0079 1 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0079 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0079 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0076 0.9226 0.9167
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0079 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0079 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0079 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 116 nM Displacement of [3H]CP101,606 from NR2B in rat forebrain P2 membrane ChEMBL. 17768047
IC50 (binding) = 116 nM Displacement of [3H]CP101,606 from NR2B in rat forebrain P2 membrane ChEMBL. 17768047
Solubility 0 Solubility at pH 6.5 ChEMBL. 17768047

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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