Detailed information for compound 46424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.123 | Formula: C10H10Na3O10P
  • H donors: 2 H acceptors: 8 LogP: -0.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)(O)[O-])C(=O)[O-])OC(=C)C(=O)[O-].[Na+].[Na+].[Na+]
  • InChi: 1S/C10H13O10P.3Na/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18;;;/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18);;;/q;3*+1/p-3/t6-,7-,8+;;;/m1.../s1
  • InChiKey: ZIGHVKXAHBTWRS-SOLQNPEVSA-K  

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 ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 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
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 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
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 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
Chlamydia trachomatis dehyroquinate synthase 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
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
Mycobacterium ulcerans 3-dehydroquinate synthase 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
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

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
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0115 0.104 1
Brugia malayi hypothetical protein 0.0019 0.0006 0.0046
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0118 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0254 0.1948
Echinococcus multilocularis protein patched 0.0049 0.0333 0.0333
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0118 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.2157 0.5
Echinococcus multilocularis expressed conserved protein 0.0108 0.0964 0.0964
Echinococcus multilocularis sterol regulatory element binding protein 0.0049 0.0333 0.0333
Echinococcus granulosus Niemann Pick C1 protein 0.0115 0.104 0.6617
Schistosoma mansoni hypothetical protein 0.0047 0.0314 0.2407
Loa Loa (eye worm) hypothetical protein 0.0049 0.0333 0.2553
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0118 1
Schistosoma mansoni hypothetical protein 0.0047 0.0314 0.2407
Brugia malayi Niemann-Pick C1 protein precursor 0.0115 0.104 0.7979
Loa Loa (eye worm) hypothetical protein 0.0029 0.0118 0.0908
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0049 0.0333 0.2553
Echinococcus multilocularis Niemann Pick C1 protein 0.0164 0.1571 0.1571
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0118 1
Echinococcus multilocularis protein dispatched 1 0.0056 0.0408 0.0408
Brugia malayi CHE-14 protein 0.0049 0.0333 0.2553
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0254 0.0254
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0254 0.1616
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0357 0.3658 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.2157 0.5
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.2157 0.3627
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0139 0.1303 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0118 1
Schistosoma mansoni hypothetical protein 0.0042 0.0254 0.1948
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0357 0.3658 1
Schistosoma mansoni 3-dehydroquinate synthase 0.0139 0.1303 1
Brugia malayi MH2 domain containing protein 0.0139 0.1303 1
Schistosoma mansoni patched 1 0.0049 0.0333 0.2554
Echinococcus granulosus sterol regulatory element binding protein 0.0049 0.0333 0.2118
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0116 0.1059 0.8127
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.1303 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.2157 0.3627
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0357 0.3658 1
Echinococcus granulosus Protein patched homolog 1 0.0049 0.0333 0.2118
Echinococcus multilocularis Niemann Pick C1 protein 0.0115 0.104 0.104
Loa Loa (eye worm) hypothetical protein 0.0115 0.104 0.7979
Brugia malayi hypothetical protein 0.0042 0.0254 0.1948
Loa Loa (eye worm) hypothetical protein 0.006 0.0452 0.3471
Leishmania major hypothetical protein, conserved 0.0029 0.0118 1
Echinococcus granulosus Niemann Pick C1 protein 0.0164 0.1571 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.1303 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0357 0.3658 1
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0139 0.1303 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0333 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0314 0.2407
Echinococcus granulosus expressed conserved protein 0.0108 0.0964 0.6139
Brugia malayi hypothetical protein 0.0029 0.0118 0.0908
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0118 0.0323
Schistosoma mansoni hypothetical protein 0.0047 0.0314 0.2407
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0118 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.18 mM Inhibition of E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase ChEMBL. No reference
IC50 (binding) = 0.18 mM Inhibition of E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase ChEMBL. No reference
Kd (binding) = 1 uM Dissociation constant of the compound was calculated for E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase ChEMBL. No reference
Kd (binding) = 1 uM Dissociation constant of the compound was calculated for E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase 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

Bibliographic References

No literature references available for this target.

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