Detailed information for compound 1462111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.098 | Formula: C9H9NaO12P2
  • H donors: 6 H acceptors: 10 LogP: -2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)c1cc(cc(c1)OP(=O)(O)O)OC(P(=O)(O)O)C(=O)O.[Na+]
  • InChi: 1S/C9H10O12P2.Na/c10-7(11)4-1-5(3-6(2-4)21-23(17,18)19)20-9(8(12)13)22(14,15)16;/h1-3,9H,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19);/q;+1/p-1
  • InChiKey: BPIYSMOGKQTUST-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 tuberculosis 3-dehydroquinate synthase AroB 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 leprae 3-dehydroquinate synthase AroB 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
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
Neospora caninum 3-dehydroquinate synthase (EC 4.2.3.4), related 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
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing 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
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-phosphoshikimate 1-carboxyvinyltransferase Get druggable targets OG5_127183 All targets in OG5_127183
Chlamydia trachomatis dehyroquinate synthase 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
Onchocerca volvulus Dual oxidase homolog 0.3508 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1287 0.3451 0.3451
Leishmania major ferric reductase, putative 0.2221 0.6207 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.0301 0.3627
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0139 0.0067 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.2221 0.6207 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0357 0.071 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1558 0.4251 0.5
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0139 0.0067 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.1558 0.4251 0.4251
Treponema pallidum hypothetical protein 0.0634 0.1528 1
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.0301 0.3627
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1558 0.4251 0.4251
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0357 0.071 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1558 0.4251 0.5
Entamoeba histolytica hypothetical protein 0.0634 0.1528 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0357 0.071 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0357 0.071 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0218 0.0301 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.3508 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1558 0.4251 1
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.2221 0.6207 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.2221 0.6207 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.16 uM Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in E. coli. 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.

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