Detailed information for compound 320875

Basic information

Technical information
  • TDR Targets ID: 320875
  • Name: 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phe nylmethoxyphenyl]methylidene]-4-oxo-2-sulfany lidene-1,3-thiazolidin-3-yl]acetic acid
  • MW: 505.605 | Formula: C27H23NO5S2
  • H donors: 1 H acceptors: 3 LogP: 5.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc(c(c2)OCc2ccccc2)OCc2ccc(cc2)C)/C1=O
  • InChi: 1S/C27H23NO5S2/c1-18-7-9-20(10-8-18)17-32-22-12-11-21(13-23(22)33-16-19-5-3-2-4-6-19)14-24-26(31)28(15-25(29)30)27(34)35-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-
  • InChiKey: YVQIGHAEGQBJBB-OYKKKHCWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5Z)-5-[[3-benzyloxy-4-(p-tolylmethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
  • 2-[(5Z)-5-[[3-benzyloxy-4-(p-tolylmethoxy)phenyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]acetic acid
  • 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxy-phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid
  • 2-[(5Z)-5-[3-benzoxy-4-(4-methylbenzyl)oxy-benzylidene]-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid
  • 3-Thiazolidineacetic acid, 5-[[4-[(4-methylphenyl)methoxy]-3-(phenylmethoxy)phenyl]methylene]-4-oxo-2-thioxo-, (5Z)-
  • AIDS-212588
  • AIDS212588

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
Candida albicans 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
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 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
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 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 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
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 ulcerans integral membrane transport protein 0.0028 0 0.5
Mycobacterium tuberculosis Probable conserved integral membrane transport protein 0.0028 0 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0031 0.0551 1
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0028 0 0.5
Plasmodium vivax hexose transporter 0.0028 0 0.5
Trypanosoma cruzi glucose transporter, putative 0.0028 0 0.5
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0031 0.0551 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0028 0 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0028 0 0.5
Giardia lamblia Hexose transporter 0.0028 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0031 0.0551 0.0551
Toxoplasma gondii transporter, major facilitator family protein 0.0028 0 0.5
Echinococcus granulosus stromal cell derived factor 2 0.0031 0.0551 1
Echinococcus multilocularis ryanodine receptor 44f 0.0031 0.0551 1
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Entamoeba histolytica MIR domain protein 0.0031 0.0551 0.5
Toxoplasma gondii facilitative glucose transporter GT1 0.0028 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Plasmodium falciparum major facilitator superfamily domain-containing protein, putative 0.0028 0 0.5
Trypanosoma cruzi hexose transporter, putative 0.0028 0 0.5
Trypanosoma brucei glucose transporter 2A 0.0028 0 0.5
Trypanosoma cruzi hexose transporter, putative 0.0028 0 0.5
Trypanosoma cruzi hexose transporter, putative 0.0028 0 0.5
Trypanosoma cruzi hexose transporter 0.0028 0 0.5
Trypanosoma brucei sugar transporter, putative 0.0028 0 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 1 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0031 0.0551 1
Mycobacterium tuberculosis Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter) 0.0028 0 0.5
Onchocerca volvulus 0.0031 0.0551 1
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0028 0 0.5
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Toxoplasma gondii sugar transporter ST1 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0551 1
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Brugia malayi MIR domain containing protein 0.0031 0.0551 1
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Leishmania major glucose transporter/membrane transporter D2, putative 0.0028 0 0.5
Leishmania major hypothetical protein, conserved 0.0028 0 0.5
Trypanosoma brucei glucose transporter 1E 0.0028 0 0.5
Trypanosoma cruzi sugar transporter, putative 0.0028 0 0.5
Trypanosoma cruzi hexose transporter, putative 0.0028 0 0.5
Loa Loa (eye worm) MIR domain-containing protein 0.0031 0.0551 1
Echinococcus granulosus ryanodine receptor 44f 0.0031 0.0551 1
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Echinococcus multilocularis stromal cell derived factor 2 0.0031 0.0551 1
Giardia lamblia Sugar-proton symporter 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 1 1
Leishmania major glucose transporter, lmgt3 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0551 1
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Mycobacterium ulcerans sugar transporter 0.0028 0 0.5
Schistosoma mansoni ryanodine receptor related 0.0031 0.0551 1
Leishmania major glucose transporter, lmgt2 0.0028 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0028 0 0.5
Toxoplasma gondii sugar transporter ST2 0.0028 0 0.5
Leishmania major glucose transporter, lmgt1 0.0028 0 0.5
Plasmodium falciparum hexose transporter 0.0028 0 0.5
Trypanosoma brucei myo-inositol/proton symporter (MIT) 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0551 1
Plasmodium vivax sugar transporter, putative 0.0028 0 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 1 1
Toxoplasma gondii sugar transporter ST3 0.0028 0 0.5
Brugia malayi cation channel family protein 0.0031 0.0551 1
Leishmania major myo-inositol/proton symporter (MIT) 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.6 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (functional) = 0.6 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (binding) = 2.7 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 2.7 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 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.

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