Detailed information for compound 1114488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.112 | Formula: C11H14Cl2NO5P
  • H donors: 3 H acceptors: 5 LogP: 0.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(O)C)CCC(P(=O)(O)O)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C11H14Cl2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)
  • InChiKey: UKTXVNQTYFYHAO-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
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
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 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
Plasmodium berghei 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
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 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
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
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 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
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
Wolbachia endosymbiont of Brugia malayi 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
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

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
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2659 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0183 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0183 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0183 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.05 1 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0183 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0183 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0183 0.0689
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2659 1
Brugia malayi MH2 domain containing protein 0.014 0.2659 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0183 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0183 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0183 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0183 0.0689
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0183 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0183 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0183 0.0689
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.05 1 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0183 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0183 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmodium falciparum 3D7 after 3 days by HRP2-based ELISA ChEMBL. 24032981
IC50 (functional) Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmodium falciparum Dd2 after 3 days by HRP2-based ELISA ChEMBL. 24032981
IC50 (binding) = 280 nM Inhibition of Mycobacterium tuberculosis IspC by photometric assay ChEMBL. 24032981
IC50 (functional) = 0.41 uM Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes assessed as inhibition of parasite replication ChEMBL. 21866890
IC50 (ADMET) > 64 uM Cytotoxicity against human MRC5 cells ChEMBL. 21866890

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 21866890

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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