Detailed information for compound 1173684

Basic information

Technical information
  • TDR Targets ID: 1173684
  • Name: (5E)-5-[(4-hydroxy-3-methoxyphenyl)methyliden e]-2-[4-(phenylmethyl)piperazin-1-yl]-1,3-thi azol-4-one
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 1 H acceptors: 2 LogP: 3.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)/C=C\1/SC(=NC1=O)N1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C22H23N3O3S/c1-28-19-13-17(7-8-18(19)26)14-20-21(27)23-22(29-20)25-11-9-24(10-12-25)15-16-5-3-2-4-6-16/h2-8,13-14,26H,9-12,15H2,1H3/b20-14+
  • InChiKey: WBVHJWKACMUXRO-XSFVSMFZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[4-(phenylmethyl)piperazin-1-yl]-1,3-thiazol-4-one
  • 5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-[4-(phenylmethyl)piperazin-1-yl]thiazol-4-one
  • (5E)-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-[4-(phenylmethyl)piperazin-1-yl]thiazol-4-one
  • 5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-[4-(phenylmethyl)-1-piperazinyl]-4-thiazolone
  • (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-[4-(phenylmethyl)-1-piperazinyl]-4-thiazolone
  • 2-[4-(benzyl)piperazin-1-yl]-5-(4-hydroxy-3-methoxy-benzylidene)thiazol-4-one
  • (5E)-2-[4-(benzyl)piperazin-1-yl]-5-(4-hydroxy-3-methoxy-benzylidene)thiazol-4-one
  • 5-[(4-hydroxy-3-methoxy-phenyl)methylidene]-2-[4-(phenylmethyl)piperazin-1-yl]-1,3-thiazol-4-one
  • (5E)-5-[(4-hydroxy-3-methoxy-phenyl)methylidene]-2-[4-(phenylmethyl)piperazin-1-yl]-1,3-thiazol-4-one
  • A3406/0144440

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
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 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
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
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
Echinococcus multilocularis nmda type glutamate receptor 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

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 conserved hypothetical protein 0.0092 0.6794 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.0587 0.0575
Brugia malayi Glutamate receptor 2 precursor 0.0024 0.0133 0.5
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0023 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.8037 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0092 0.6794 1
Loa Loa (eye worm) glutamate receptor 1 0.0024 0.0133 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0587 0.0575
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Entamoeba histolytica hypothetical protein 0.0023 0 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.715 0.8879
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0092 0.6794 1
Echinococcus granulosus glutamate receptor 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.715 0.8879
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0587 0.0575
Giardia lamblia NADPH oxidoreductase, putative 0.0092 0.6794 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Giardia lamblia NADPH oxidoreductase, putative 0.0092 0.6794 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0587 0.0575
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Brugia malayi Glutamate receptor 1 precursor 0.0024 0.0133 0.5
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0023 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.8037 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Loa Loa (eye worm) glutamate receptor 2 0.0024 0.0133 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0092 0.6794 1
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.4531 0.6669
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Giardia lamblia NADPH oxidoreductase, putative 0.0092 0.6794 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.7605 0.9453
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0587 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.6794 1
Echinococcus granulosus nmda type glutamate receptor 0.01 0.7605 0.9453

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11 uM Antagonist activity at wild type NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of agonist-induced current amplitude by two-electrode voltage-clamp method ChEMBL. 20692832

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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