Detailed information for compound 414322

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.425 | Formula: C21H23N3O4
  • H donors: 3 H acceptors: 4 LogP: 3.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CC1CCN(CC1)C(=O)c1[nH]c2c(n1)cc(c(c2)O)O
  • InChi: 1S/C21H23N3O4/c1-28-15-4-2-3-14(10-15)9-13-5-7-24(8-6-13)21(27)20-22-16-11-18(25)19(26)12-17(16)23-20/h2-4,10-13,25-26H,5-9H2,1H3,(H,22,23)
  • InChiKey: JFVFBRUZCXQANP-UHFFFAOYSA-N  


Substructure search Similarity search

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
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 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
Echinococcus multilocularis glutamate (NMDA) receptor subunit 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
Giardia lamblia Kinesin-5 0.0355 0.1263 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0009 0.0009
Schistosoma mansoni glutamate receptor NMDA 0.0076 0.0237 0.0272
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0076 0.0076
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0009 0.0009
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0101 0.0802
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.0043 0.5
Echinococcus multilocularis kinesin family 1 0.2734 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0009 0.0009
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0009 0.0009
Plasmodium falciparum kinesin-5 0.0355 0.1263 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0009 0.0009
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0076 0.0076
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0043 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0009 0.0009
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0082 0.0653
Plasmodium vivax kinesin-5 0.0355 0.1263 0.5
Schistosoma mansoni hypothetical protein 0.2378 0.8696 1
Entamoeba histolytica kinesin, putative 0.0355 0.1263 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0355 0.1263 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0076 0.0237 0.0237
Brugia malayi Kinesin motor domain containing protein 0.0355 0.1263 1
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0114 0.0131
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0101 0.0802
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0009 0.0009
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0043 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0009 0.001
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0101 0.0101
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0076 0.0076
Schistosoma mansoni kinesin eg-5 0.0355 0.1263 0.1453
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0114 0.0131
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.0043 0.5
Echinococcus granulosus glutamate receptor 2 0.0014 0.0009 0.0009
Echinococcus granulosus glutamate NMDA receptor subunit 0.0076 0.0237 0.0237
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0009 0.0009
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0092 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0009 0.0009
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0043 0.5
Chlamydia trachomatis glutamine binding protein 0.0023 0.0043 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0355 0.1263 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0101 0.0101

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.5 nM Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration ChEMBL. 17290978
IC50 (functional) = 2.5 nM Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration ChEMBL. 17290978
IC50 (binding) = 3 nM Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain ChEMBL. 17290978
IC50 (binding) = 3 nM Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain ChEMBL. 17290978

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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