Detailed information for compound 160044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.232 | Formula: C12H13NO11
  • H donors: 6 H acceptors: 10 LogP: -1.84 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1[C@H](NC(=O)C(=O)O)CC(=C[C@H]1OC(C(=O)O)C(=O)O)C(=O)O
  • InChi: 1S/C12H13NO11/c14-6-4(13-8(15)12(22)23)1-3(9(16)17)2-5(6)24-7(10(18)19)11(20)21/h2,4-7,14H,1H2,(H,13,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5-,6+/m1/s1
  • InChiKey: ARVCTFCOWBUTPX-PBXRRBTRSA-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
Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthetase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS Get druggable targets OG5_127183 All targets in OG5_127183
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB Get druggable targets OG5_127183 All targets in OG5_127183
Chlamydia trachomatis dehyroquinate synthase Get druggable targets OG5_127183 All targets in OG5_127183
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein Get druggable targets OG5_127183 All targets in OG5_127183
Candida albicans similar to S. cerevisiae ARO1 pentafunctional aromatic amino acid family biosynthesis protein Get druggable targets OG5_127183 All targets in OG5_127183
Neospora caninum 3-dehydroquinate synthase (EC 4.2.3.4), related Get druggable targets OG5_127183 All targets in OG5_127183
Mycobacterium leprae 3-dehydroquinate synthase AroB Get druggable targets OG5_127183 All targets in OG5_127183
Candida albicans similar to S. cerevisiae ARO1 pentafunctional aromatic amino acid family biosynthesis protein Get druggable targets OG5_127183 All targets in OG5_127183
Schistosoma mansoni 3-dehydroquinate synthase Get druggable targets OG5_127183 All targets in OG5_127183
Mycobacterium ulcerans 3-dehydroquinate synthase Get druggable targets OG5_127183 All targets in OG5_127183
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase Get druggable targets OG5_127183 All targets in OG5_127183
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) Get druggable targets OG5_127183 All targets in OG5_127183
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase Get druggable targets OG5_127183 All targets in OG5_127183
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
Trypanosoma cruzi histone deacetylase 1, putative 0.0491 1 1
Schistosoma mansoni histone deacetylase 0.0491 1 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0357 0.5171 0.5171
Trypanosoma brucei histone deacetylase 4 0.0414 0.7226 0.7226
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Brugia malayi Histone deacetylase 1 0.0491 1 1
Plasmodium vivax histone deacetylase, putative 0.0414 0.7226 0.7226
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0491 1 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0491 1 1
Trypanosoma brucei histone deacetylase, putative 0.0414 0.7226 0.7226
Plasmodium vivax histone deacetylase 1, putative 0.0491 1 1
Echinococcus multilocularis histone deacetylase 1 0.0491 1 1
Echinococcus granulosus histone deacetylase 7 0.0414 0.7226 0.7226
Brugia malayi Histone deacetylase family protein 0.0414 0.7226 0.7226
Giardia lamblia Histone deacetylase 0.0491 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0414 0.7226 0.7226
Echinococcus multilocularis histone deacetylase 6 0.0414 0.7226 0.7226
Trypanosoma cruzi histone deacetylase, putative 0.0414 0.7226 0.7226
Echinococcus granulosus histone deacetylase 6 0.042 0.7452 0.7452
Loa Loa (eye worm) histone deacetylase 7A 0.0414 0.7226 0.7226
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0357 0.5171 1
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Echinococcus granulosus histone deacetylase 1 0.0491 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0491 1 1
Plasmodium falciparum histone deacetylase 1 0.0491 1 1
Loa Loa (eye worm) histone deacetylase 0.0414 0.7226 0.7226
Echinococcus multilocularis histone deacetylase 6 0.042 0.7452 0.7452
Echinococcus granulosus histone deacetylase 6 0.0414 0.7226 0.7226
Onchocerca volvulus Histone deacetylase 10 homolog 0.0214 0 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0414 0.7226 0.7226
Echinococcus granulosus histone deacetylase 3 0.0491 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0491 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0414 0.7226 0.7226
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0414 0.7226 0.7226
Trypanosoma brucei histone deacetylase 1 0.0491 1 1
Echinococcus multilocularis histone deacetylase 0.0414 0.7226 0.7226
Echinococcus granulosus histone deacetylase 0.0414 0.7226 0.7226
Echinococcus granulosus histone deacetylase 6 0.0414 0.7226 0.7226
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0491 1 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.0147 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0491 1 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0357 0.5171 1
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.0414 0.7226 0.7226
Schistosoma mansoni histone deacetylase 0.0491 1 1
Schistosoma mansoni histone deacetylase hda2 0.042 0.7452 0.7452
Echinococcus multilocularis histone deacetylase 3 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0357 0.5171 0.5
Leishmania major histone deacetylase, putative 0.0491 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0414 0.7226 0.7226
Echinococcus multilocularis histone deacetylase 7 0.0414 0.7226 0.7226
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0414 0.7226 0.7226
Entamoeba histolytica histone deacetylase, putative 0.0491 1 0.5
Trypanosoma brucei histone deacetylase 3 0.0414 0.7226 0.7226
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.0147 0.5
Brugia malayi Histone deacetylase family protein 0.0414 0.7226 0.7226
Toxoplasma gondii histone deacetylase HDAC2 0.0491 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0491 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0491 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0491 1 1
Leishmania major histone deacetylase, putative 0.0491 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.2 uM The compound was tested for the inhibition of E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP). ChEMBL. No reference
Ki (binding) = 5.2 uM The compound was tested for the inhibition of E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP). ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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