Detailed information for compound 337898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 220.14 | Formula: C7H11NO5P---
  • H donors: 0 H acceptors: 5 LogP: -1.86 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N(C1CCC(C1)P(=O)([O-])[O-])[O-]
  • InChi: 1S/C7H13NO5P/c1-5(9)8(10)6-2-3-7(4-6)14(11,12)13/h6-7H,2-4H2,1H3,(H2,11,12,13)/q-1/p-2
  • InChiKey: LTCSMAVQPGMDGL-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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) hypothetical protein 0.0049 0.0194 0.0316
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0539 0.5726 1
Echinococcus multilocularis carbonic anhydrase II 0.0539 0.5726 1
Schistosoma mansoni hypothetical protein 0.0168 0.1535 0.2662
Loa Loa (eye worm) carbonic anhydrase 3 0.0539 0.5726 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0346 0.0581
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 0.5513 1
Echinococcus granulosus carbonic anhydrase 0.0253 0.2497 0.436
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.052 0.5513 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0539 0.5726 1
Brugia malayi Raf kinase 0.0234 0.2286 0.3978
Brugia malayi RNA binding protein 0.0063 0.0346 0.0581
Schistosoma mansoni carbonic anhydrase-related 0.0253 0.2497 0.4347
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0253 0.2497 0.4347
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0539 0.5726 1
Echinococcus multilocularis carbonic anhydrase 0.0253 0.2497 0.4347
Schistosoma mansoni hypothetical protein 0.0034 0.0018 0.0007
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0014 0.0024
Echinococcus multilocularis carbonic anhydrase 0.0253 0.2497 0.4347
Echinococcus granulosus carbonic anhydrase 0.0253 0.2497 0.436
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0539 0.5726 1
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0085 0.0124
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0253 0.2497 0.4347
Brugia malayi TAR-binding protein 0.0063 0.0346 0.0581
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0346 0.0581
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0018 0.0007
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0253 0.2497 0.4347
Schistosoma mansoni ap endonuclease 0.004 0.0085 0.0124
Loa Loa (eye worm) raf kinase 0.0242 0.2369 0.4122
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.5513 0.5474
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0194 0.0316
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0253 0.2497 0.4347
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0085 0.0148
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.5513 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0253 0.2497 0.4347
Trypanosoma brucei carbonic anhydrase-like protein 0.0539 0.5726 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.2272 0.3953
Brugia malayi Pre-SET motif family protein 0.0233 0.2272 0.3953
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.5513 1
Echinococcus granulosus carbonic anhydrase II 0.0539 0.5726 1
Schistosoma mansoni carbonic anhydrase 0.0253 0.2497 0.4347
Echinococcus granulosus raf serine:threonine protein kinase 0.0243 0.2382 0.416
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0346 0.0581
Schistosoma mansoni hypothetical protein 0.0168 0.1535 0.2662
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0085 0.0124
Loa Loa (eye worm) hypothetical protein 0.0253 0.2497 0.4347
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0085 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0539 0.5726 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0346 0.0581
Loa Loa (eye worm) RNA binding protein 0.0063 0.0346 0.0581
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0253 0.2497 0.4347
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0138 0.1193 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0346 0.0581
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0539 0.5726 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0243 0.2382 0.4146
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0346 0.0581
Leishmania major carbonic anhydrase-like protein 0.0539 0.5726 1
Onchocerca volvulus 0.0265 0.2636 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 0.5513 1
Schistosoma mansoni serine/threonine protein kinase 0.0243 0.2382 0.4146
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0346 0.0581
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0346 0.0581
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0085 0.0129
Echinococcus granulosus geminin 0.0168 0.1535 0.268
Plasmodium falciparum carbonic anhydrase 0.0253 0.2497 0.4444
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.5513 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0085 0.5
Trichomonas vaginalis set domain proteins, putative 0.0265 0.2636 1
Echinococcus granulosus carbonic anhydrase 0.0253 0.2497 0.436
Toxoplasma gondii hypothetical protein 0.0253 0.2497 0.4515
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0125 0.1049 0.0973
Schistosoma mansoni carbonic anhydrase-related 0.0253 0.2497 0.4347
Mycobacterium ulcerans haloalkane dehalogenase 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.2497 0.4347
Toxoplasma gondii exonuclease III APE 0.004 0.0085 0.0129
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0194 0.0316
Echinococcus multilocularis geminin 0.0168 0.1535 0.2662
Schistosoma mansoni hypothetical protein 0.0253 0.2497 0.4347
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0194 0.0316
Schistosoma mansoni carbonic anhydrase-related 0.0253 0.2497 0.4347
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.5513 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0085 0.0124
Echinococcus granulosus tar DNA binding protein 0.0063 0.0346 0.0604
Loa Loa (eye worm) hypothetical protein 0.0253 0.2497 0.4347
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0346 0.0581
Echinococcus multilocularis carbonic anhydrase 0.0253 0.2497 0.4347
Schistosoma mansoni ap endonuclease 0.004 0.0085 0.0124
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0539 0.5726 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0018 0.0007

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (binding) = 5.63 Inhibitory concentration against DOXP reductoisomerase ChEMBL. 15887963

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

1 literature reference was collected for this gene.

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