Detailed information for compound 1084487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 174.094 | Formula: C5H7N2O3P
  • H donors: 2 H acceptors: 5 LogP: -1.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OP(=O)(Cc1ccncn1)O
  • InChi: 1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)
  • InChiKey: JFPOJFNCLXTSOD-UHFFFAOYSA-N  


Substructure search Similarity search

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
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 ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 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
Toxoplasma gondii 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
Neospora caninum 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
Plasmodium yoelii 1-deoxy-D-xylulose 5-phosphate reductoisomerase 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 berghei 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
Plasmodium falciparum 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
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0096 0.0148
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.0092 0.0084
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0367 0.036
Echinococcus multilocularis microtubule associated protein 2 0.1347 1 1
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 0.3578 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.002 0.0088
Echinococcus granulosus chromobox protein 1 0.0068 0.03 0.03
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 0.3578 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.002 0.0088
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.002 0.0012
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0096 0.0148
Schistosoma mansoni hypothetical protein 0.0031 0.002 0.0012
Schistosoma mansoni microtubule-associated protein tau 0.1347 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.002 0.0012
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.002 0.0012
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0498
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.05 0.3578 1
Trichomonas vaginalis set domain proteins, putative 0.0232 0.1547 1
Echinococcus granulosus chromobox protein 1 0.0068 0.03 0.03
Entamoeba histolytica hypothetical protein 0.0035 0.0054 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1333 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0074 0.0405
Schistosoma mansoni chromobox protein 0.0068 0.03 0.0292
Loa Loa (eye worm) hypothetical protein 0.0067 0.0291 0.2133
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 0.3578 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0367 0.0367
Schistosoma mansoni hypothetical protein 0.0031 0.002 0.0012
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0167 0.0159
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0524 0.3895
Brugia malayi Pre-SET motif family protein 0.0204 0.1333 1
Brugia malayi Probable ClpP-like protease 0.0077 0.0367 0.2712
Brugia malayi chromobox protein homolog 3 0.0038 0.0074 0.0498
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0054 0.0046
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0054 0.0054
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0524 0.3895
Loa Loa (eye worm) hypothetical protein 0.0148 0.0909 0.6802
Schistosoma mansoni chromobox protein 0.0068 0.03 0.0292
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0367 0.036
Entamoeba histolytica hypothetical protein 0.0035 0.0054 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.0291 0.0283
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 0.3578 1
Onchocerca volvulus 0.0148 0.0909 0.5847
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.05 0.3578 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0367 0.1006
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0008 0.0008
Entamoeba histolytica hypothetical protein 0.0035 0.0054 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.002 0.002
Onchocerca volvulus 0.0232 0.1547 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0524 0.3895
Brugia malayi hypothetical protein 0.0035 0.0054 0.0344
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 0.3578 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.03 0.1532
Echinococcus granulosus GPCR family 2 0.0031 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0031 0.002 0.0012
Trichomonas vaginalis chromobox protein, putative 0.0068 0.03 0.1532
Loa Loa (eye worm) hypothetical protein 0.0077 0.0367 0.2712
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0367 0.0587
Brugia malayi Heterochromatin protein 1 0.0068 0.03 0.2201
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.002 0.002
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0096 0.0548
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 0.3578 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0029
Echinococcus multilocularis chromobox protein 1 0.0068 0.03 0.0292
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0291 0.2133
Schistosoma mansoni hypothetical protein 0.0035 0.0054 0.0046
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.002 0.0088
Entamoeba histolytica hypothetical protein 0.0035 0.0054 0.5
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0167 0.0167
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0367 0.1006
Onchocerca volvulus 0.004 0.0092 0.0523
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0054 0.0046
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 0.3578 1
Brugia malayi hypothetical protein 0.0148 0.0909 0.6802
Echinococcus multilocularis chromobox protein 1 0.0068 0.03 0.0292
Brugia malayi Latrophilin receptor protein 2 0.0031 0.002 0.0088
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0524 0.3895
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0367 0.1006
Echinococcus multilocularis GPCR, family 2 0.0031 0.002 0.0012
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.03 0.2201

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12.4 uM Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins ChEMBL. 21561155

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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