Detailed information for compound 320869

Basic information

Technical information
  • TDR Targets ID: 320869
  • Name: 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-ph enethyloxyphenyl]methylidene]-4-oxo-2-sulfany lidene-1,3-thiazolidin-3-yl]acetic acid
  • MW: 535.631 | Formula: C28H25NO6S2
  • H donors: 2 H acceptors: 4 LogP: 5.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(c1ccccc1)Oc1cc(ccc1OCCc1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O
  • InChi: 1S/C28H25NO6S2/c30-18-24(21-9-5-2-6-10-21)35-23-15-20(16-25-27(33)29(17-26(31)32)28(36)37-25)11-12-22(23)34-14-13-19-7-3-1-4-8-19/h1-12,15-16,24,30H,13-14,17-18H2,(H,31,32)/b25-16-
  • InChiKey: LIXVFUFBYFQXDV-XYGWBWBKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(5Z)-5-[[3-(2-hydroxy-1-phenyl-ethoxy)-4-phenethyloxy-phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
  • 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-phenethyloxyphenyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]acetic acid
  • 2-[(5Z)-5-[[3-(2-hydroxy-1-phenyl-ethoxy)-4-phenethyloxy-phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid
  • 2-[(5Z)-5-[3-(2-hydroxy-1-phenyl-ethoxy)-4-phenethyloxy-benzylidene]-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid
  • 3-Thiazolidineacetic acid, 5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylene]-4-oxo-2-thioxo-, (5Z)-
  • AIDS-212882
  • AIDS212882

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
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
Echinococcus granulosus metabotropic glutamate receptor 2 0.0086 0.5964 0.5776
Loa Loa (eye worm) hypothetical protein 0.0031 0.0446 0.0446
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5793 1
Schistosoma mansoni metabotropic glutamate receptor 0.0086 0.5964 0.6424
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Onchocerca volvulus 0.0031 0.0446 0.5
Entamoeba histolytica MIR domain protein 0.0031 0.0446 0.5
Brugia malayi MIR domain containing protein 0.0031 0.0446 0.0585
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5793 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0086 0.5964 0.5776
Brugia malayi cation channel family protein 0.0031 0.0446 0.0585
Loa Loa (eye worm) glutamate receptor 0.004 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0117 0.9035 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0446 0.0446
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0031 0.0446 0.0585
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0093 0.6665 0.8736
Loa Loa (eye worm) glutamate receptor 0.0103 0.7629 0.7629
Brugia malayi Metabotropic glutamate receptor precursor. 0.0103 0.7629 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5793 1
Loa Loa (eye worm) MIR domain-containing protein 0.0031 0.0446 0.0446
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Brugia malayi metabotropic glutamate receptor type 2 0.005 0.2371 0.3107
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5793 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0446 0.0446
Schistosoma mansoni metabotropic glutamate receptor 0.005 0.2371 0.2241

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 0.17 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 0.17 uM Inhibition of Candida albicans PMT1 ChEMBL. No reference
IC50 (functional) = 0.3 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (functional) = 0.3 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 15225710

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.