Detailed information for compound 444313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.425 | Formula: C21H23N3O4
  • H donors: 3 H acceptors: 4 LogP: 1.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1CC[C@@](CC1)(O)c1cnc2c(c1)oc(=O)[nH]2)CCc1ccccc1
  • InChi: 1S/C21H23N3O4/c25-18(7-6-14-4-2-1-3-5-14)23-16-8-10-21(27,11-9-16)15-12-17-19(22-13-15)24-20(26)28-17/h1-5,12-13,16,27H,6-11H2,(H,23,25)(H,22,24,26)/t16-,21+
  • InChiKey: SKJPTQRULJBLIZ-NBEIKUQISA-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
Echinococcus multilocularis 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
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
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0081 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.8294 0.8139
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Echinococcus multilocularis peroxidasin 0.0073 0.8294 0.8294
Brugia malayi Animal haem peroxidase family protein 0.0073 0.8294 0.8139
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0081 1 0.5
Mycobacterium ulcerans proteasome PrcB 0.0081 1 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0081 1 1
Echinococcus granulosus peroxidasin 0.0073 0.8294 0.8294
Brugia malayi Peroxidasin 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Onchocerca volvulus 0.0073 0.8294 0.5
Brugia malayi Blistered cuticle protein 3 0.0073 0.8294 0.8139
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0081 1 1
Onchocerca volvulus Peroxidasin homolog 0.0073 0.8294 0.5
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0036 0.0837 0.0837
Onchocerca volvulus Dual oxidase homolog 0.0073 0.8294 0.5
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0081 1 1
Brugia malayi Animal haem peroxidase family protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Leishmania major proteasome beta 5 subunit, putative 0.0081 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0036 0.0837 0.0837
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.8294 0.8139
Loa Loa (eye worm) blistered cuticle protein 3 0.0073 0.8294 0.8139
Onchocerca volvulus Chorion peroxidase homolog 0.0073 0.8294 0.5
Brugia malayi Animal haem peroxidase family protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Onchocerca volvulus Peroxidase homolog 0.0073 0.8294 0.5
Onchocerca volvulus 0.0073 0.8294 0.5
Schistosoma mansoni peroxidasin 0.0073 0.8294 0.8139
Toxoplasma gondii proteasome subunit beta type, putative 0.0081 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0076 0.8899 0.8899
Onchocerca volvulus Peroxidase homolog 0.0073 0.8294 0.5
Echinococcus granulosus proteasome prosome macropain 0.0081 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0076 0.8899 0.8899
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Plasmodium falciparum proteasome subunit beta type-5 0.0081 1 1
Brugia malayi Animal haem peroxidase family protein 0.0073 0.8294 0.8139
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.8294 0.8139
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0081 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0081 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.8294 0.8139
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Schistosoma mansoni glutamate receptor NMDA 0.0076 0.8899 0.8799
Loa Loa (eye worm) hypothetical protein 0.0073 0.8294 0.8139
Schistosoma mansoni peroxidasin 0.0073 0.8294 0.8139
Brugia malayi hypothetical protein 0.0073 0.8294 0.8139
Onchocerca volvulus Peroxidasin homolog 0.0073 0.8294 0.5
Brugia malayi Animal haem peroxidase family protein 0.0073 0.8294 0.8139
Onchocerca volvulus 0.0073 0.8294 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0081 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0081 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 85 nM Displacement of [3H]CP101,606 from NR2B in rat forebrain P2 membrane ChEMBL. 17768047
IC50 (binding) = 85 nM Displacement of [3H]CP101,606 from NR2B in rat forebrain P2 membrane ChEMBL. 17768047
Solubility = 69 ug ml-1 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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