Detailed information for compound 322074

Basic information

Technical information
  • TDR Targets ID: 322074
  • Name: 2-[(5Z)-4-oxo-5-[[4-[(2R)-2-phenylpropoxy]-3- [(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]m ethylidene]-2-sulfanylidene-1,3-thiazolidin-3 -yl]acetic acid
  • MW: 587.63 | Formula: C29H24F3NO5S2
  • H donors: 1 H acceptors: 3 LogP: 7.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc(c(c2)O[C@@H](C(F)(F)F)c2ccccc2)OC[C@@H](c2ccccc2)C)/C1=O
  • InChi: 1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/b24-15-/t18-,26+/m0/s1
  • InChiKey: LHYRKNFTTKMDNQ-KJDIWARDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5Z)-4-oxo-5-[[4-[(2R)-2-phenylpropoxy]-3-[(1R)-2,2,2-trifluoro-1-phenyl-ethoxy]phenyl]methylene]-2-thioxo-thiazolidin-3-yl]acetic acid
  • 2-[(5Z)-4-oxo-5-[[4-[(2R)-2-phenylpropoxy]-3-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylene]-2-thioxo-3-thiazolidinyl]acetic acid
  • 2-[(5Z)-4-oxo-5-[[4-[(2R)-2-phenylpropoxy]-3-[(1R)-2,2,2-trifluoro-1-phenyl-ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid
  • 2-[(5Z)-4-keto-5-[4-[(2R)-2-phenylpropoxy]-3-[(1R)-2,2,2-trifluoro-1-phenyl-ethoxy]benzylidene]-2-thioxo-thiazolidin-3-yl]acetic acid
  • 3-Thiazolidineacetic acid, 4-oxo-5-[[4-[[(2R)-2-phenylpropyl]oxy]-3-[[(1R)-2,2,2-trifluoro-1-phenylethyl]oxy]phenyl]methylene]-2-thioxo-, (5Z)-
  • AIDS-212889
  • AIDS212889

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 mannosyltransferase 1, putative 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
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
Candida albicans 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
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.3475 0.3278
Chlamydia trachomatis glutamine binding protein 0.029 0.6818 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.1037 0.5
Echinococcus granulosus glutamate receptor 2 0.0171 0.3475 0.3278
Echinococcus granulosus glutamate NMDA receptor subunit 0.0113 0.1843 0.1598
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0403 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.029 0.6818 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0339 0.8184 1
Brugia malayi metabotropic glutamate receptor type 2 0.0058 0.0292 0.0369
Brugia malayi Guanylyl cyclase protein 23 0.0058 0.0292 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Trypanosoma cruzi extracellular receptor, putative 0.0058 0.0292 0.0357
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Schistosoma mansoni glutamate receptor NMDA 0.0113 0.1843 0.4874
Loa Loa (eye worm) glutamate receptor 1 0.0113 0.1843 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.016 0.3168 0.3871
Toxoplasma gondii hypothetical protein 0.0055 0.0197 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0339 0.8184 1
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0058 0.0292 0.0369
Schistosoma mansoni glutamate receptor AMPA 0.0113 0.1843 0.4874
Brugia malayi Glutamate receptor 2 precursor 0.0113 0.1843 1
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0113 0.1843 0.1598
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0339 0.8184 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Echinococcus granulosus glutamate receptor subunit protein glur 0.0113 0.1843 0.1598
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.029 0.6818 1
Echinococcus multilocularis NMDA receptor 0.0113 0.1843 0.1598
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.3475 0.3278
Loa Loa (eye worm) RGC/RGC protein kinase 0.0058 0.0292 0.0369
Echinococcus multilocularis glutamate receptor 2 0.0171 0.3475 0.3278
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Schistosoma mansoni glutamate receptor AMPA 0.0113 0.1843 0.4874
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0113 0.1843 0.1598
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0058 0.0292 0.0369
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0113 0.1843 0.1598
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0113 0.1843 0.1598
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0293 0.0358
Schistosoma mansoni glutamate receptor NMDA 0.0171 0.3475 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.029 0.6818 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.016 0.3168 0.3644
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.1037 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0171 0.3475 0.3278
Brugia malayi Metabotropic glutamate receptor precursor. 0.0058 0.0292 0.0369
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0058 0.0292 0.0369
Entamoeba histolytica hypothetical protein 0.0058 0.0292 0.5
Schistosoma mansoni hypothetical protein 0.0113 0.1843 0.4874
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0339 0.8184 1
Loa Loa (eye worm) glutamate receptor 0.0058 0.0292 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0403 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.0113 0.1843 0.4874
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.1037 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0058 0.0292 0.0369
Brugia malayi Receptor family ligand binding region containing protein 0.0058 0.0292 0.0369
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0113 0.1843 0.1598
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.3475 0.3278
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0171 0.3475 0.3278
Echinococcus multilocularis glutamate receptor 2 0.0113 0.1843 0.1598
Schistosoma mansoni glutamate receptor kainate 0.0113 0.1843 0.4874
Brugia malayi hypothetical protein 0.0058 0.0292 0.0369
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.029 0.6818 1
Brugia malayi Receptor family ligand binding region containing protein 0.0058 0.0292 0.0369
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.3475 0.3278
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0113 0.1843 0.1598
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.3475 0.3278
Schistosoma mansoni glutamate receptor kainate 0.0113 0.1843 0.4874
Schistosoma mansoni glutamate receptor kainate 0.0113 0.1843 0.4874
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Loa Loa (eye worm) RGC/RGC protein kinase 0.0058 0.0292 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.1037 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0113 0.1843 0.1598
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Loa Loa (eye worm) RGC/RGC protein kinase 0.0058 0.0292 0.0369
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.029 0.6818 0.5
Onchocerca volvulus 0.0058 0.0292 0.5
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0058 0.0292 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0113 0.1843 1
Brugia malayi Glutamate receptor 1 precursor 0.0113 0.1843 1
Onchocerca volvulus 0.0058 0.0292 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0292 0.0369
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.3168 0.3871
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.3475 0.3278

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.01 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (functional) = 0.01 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (binding) = 0.4 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 0.4 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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