TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 223.164 | Formula: C7H14NO5P
H donors: 3 H acceptors: 5 LogP: -1.62 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N(C1CCC(C1)P(=O)(O)O)O
InChi: 1S/C7H14NO5P/c1-5(9)8(10)6-2-3-7(4-6)14(11,12)13/h6-7,10H,2-4H2,1H3,(H2,11,12,13)
InChiKey: BVFGMYZIZBWGSZ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Babesia bovis	1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein	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
Theileria parva	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
Plasmodium berghei	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	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
Chlamydia trachomatis	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
Toxoplasma gondii	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
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
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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0085	0.0124
Echinococcus granulosus	raf serine:threonine protein kinase	0.0243	0.2382	0.416
Brugia malayi	TAR-binding protein	0.0063	0.0346	0.0581
Mycobacterium ulcerans	haloalkane dehalogenase	0.0917	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0194	0.0316
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0085	0.0124
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0539	0.5726	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0539	0.5726	1
Echinococcus granulosus	geminin	0.0168	0.1535	0.268
Echinococcus multilocularis	carbonic anhydrase	0.0253	0.2497	0.4347
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0243	0.2382	0.4146
Brugia malayi	Raf kinase	0.0234	0.2286	0.3978
Onchocerca volvulus		0.0265	0.2636	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0539	0.5726	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0085	0.0124
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0539	0.5726	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0194	0.0316
Loa Loa (eye worm)	carbonic anhydrase 3	0.0539	0.5726	1
Schistosoma mansoni	carbonic anhydrase-related	0.0253	0.2497	0.4347
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0194	0.0316
Echinococcus multilocularis	carbonic anhydrase	0.0253	0.2497	0.4347
Schistosoma mansoni	hypothetical protein	0.0253	0.2497	0.4347
Toxoplasma gondii	exonuclease III APE	0.004	0.0085	0.0129
Echinococcus granulosus	carbonic anhydrase II	0.0539	0.5726	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0085	0.5
Echinococcus granulosus	carbonic anhydrase	0.0253	0.2497	0.436
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0085	0.0129
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.0125	0.1049	0.0973
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.5513	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0233	0.2272	0.3953
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0138	0.1193	0.2064
Schistosoma mansoni	hypothetical protein	0.0168	0.1535	0.2662
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0346	0.0581
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.5513	1
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.5513	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0346	0.0581
Schistosoma mansoni	serine/threonine protein kinase	0.0243	0.2382	0.4146
Trichomonas vaginalis	set domain proteins, putative	0.0265	0.2636	1
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	0.0253	0.2497	0.4347
Toxoplasma gondii	hypothetical protein	0.0253	0.2497	0.4515
Echinococcus multilocularis	carbonic anhydrase II	0.0539	0.5726	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0018	0.0007
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0253	0.2497	0.4347
Plasmodium falciparum	carbonic anhydrase	0.0253	0.2497	0.4444
Schistosoma mansoni	ap endonuclease	0.004	0.0085	0.0124
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0346	0.0581
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0253	0.2497	0.4347
Schistosoma mansoni	ap endonuclease	0.004	0.0085	0.0124
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.5513	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0539	0.5726	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0085	0.0148
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0346	0.0581
Echinococcus granulosus	carbonic anhydrase	0.0253	0.2497	0.436
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0346	0.0604
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0253	0.2497	0.4347
Schistosoma mansoni	carbonic anhydrase-related	0.0253	0.2497	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0194	0.0316
Echinococcus multilocularis	carbonic anhydrase	0.0253	0.2497	0.4347
Loa Loa (eye worm)	raf kinase	0.0242	0.2369	0.4122
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0346	0.0581
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0346	0.0581
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0539	0.5726	1
Brugia malayi	RNA binding protein	0.0063	0.0346	0.0581
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.5513	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0539	0.5726	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.2497	0.4347
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0253	0.2497	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0253	0.2497	0.4347
Brugia malayi	Pre-SET motif family protein	0.0233	0.2272	0.3953
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0014	0.0024
Schistosoma mansoni	hypothetical protein	0.0168	0.1535	0.2662
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0018	0.0007
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.5513	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0539	0.5726	1
Leishmania major	carbonic anhydrase-like protein	0.0539	0.5726	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0085	0.5
Loa Loa (eye worm)	hypothetical protein	0.0253	0.2497	0.4347
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0253	0.2497	0.4347
Echinococcus multilocularis	geminin	0.0168	0.1535	0.2662
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0346	0.0581
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0346	0.0581
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0346	0.0581
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0253	0.2497	0.4347
Schistosoma mansoni	carbonic anhydrase-related	0.0253	0.2497	0.4347
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.5513	0.5474
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0346	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0018	0.0007
Echinococcus granulosus	carbonic anhydrase	0.0253	0.2497	0.436

Activities

Activity type	Activity value	Assay description	Source	Reference
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

ChEMBL: CHEMBL606519

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1127704