Detailed information for compound 934841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.221 | Formula: C11H16NO7P
  • H donors: 3 H acceptors: 5 LogP: -1.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(P(=O)(O)O)OCC(=O)N(O)C
  • InChi: 1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)
  • InChiKey: LUULKKFHGAQKEF-UHFFFAOYSA-N  

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 1-deoxy-D-xylulose 5-phosphate reductoisomerase Starlite/ChEMBL References
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS Get druggable targets OG5_130462 All targets in OG5_130462
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium knowlesi 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Babesia bovis 1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein Get druggable targets OG5_130462 All targets in OG5_130462
Theileria parva 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium yoelii 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Neospora caninum 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium berghei 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462

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
Brugia malayi Protein kinase domain containing protein 0.0062811 0 0.5
Leishmania major hypothetical protein, conserved 0.0062811 0 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0625 0.587495 0.5
Brugia malayi Kringle domain containing protein 0.0062811 0 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0062811 0 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0062811 0 0.5
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.101974 1 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.101974 1 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.101974 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.101974 1 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.101974 1 1
Loa Loa (eye worm) hypothetical protein 0.0062811 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.101974 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0062811 0 0.5
Schistosoma mansoni hypothetical protein 0.0062811 0 0.5
Onchocerca volvulus 0.0062811 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.101974 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0062811 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.101974 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.41 uM Antimicrobial activity against multidrug-resistant Plasmodium falciparum FCR3 assessed as growth inhibition after 3 days by HRP2-based ELISA ChEMBL. 25254502
IC50 (binding) = 0.45 uM Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis ChEMBL. 25254502
IC50 (binding) = 2.8 uM Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis ChEMBL. 25254502

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25254502

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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