Detailed information for compound 343468

Basic information

Technical information
  • TDR Targets ID: 343468
  • Name: [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan- 2-yl]methyl benzoate
  • MW: 332.308 | Formula: C16H16N2O6
  • H donors: 2 H acceptors: 4 LogP: 0.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC(OC1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
  • InChi: 1S/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)
  • InChiKey: YZQWECMAHIKEMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
  • benzoic acid [5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl ester
  • [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl benzoate
  • benzoic acid [5-(2,4-diketopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl ester

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) matrixin family protein 0.5164 0.4136 0.8334
Brugia malayi Hemopexin family protein 0.3301 0.0827 0.1666
Mycobacterium ulcerans hydrolase 0.2836 0 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2836 0 0.5
Schistosoma mansoni hypothetical protein 0.3301 0.0827 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.8465 1 0.5
Loa Loa (eye worm) matrixin family protein 0.5629 0.4963 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.5164 0.4136 1
Brugia malayi Matrixin family protein 0.5629 0.4963 1
Mycobacterium leprae PROBABLE HYDROLASE 0.2836 0 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.6915 0.7247 0.5
Onchocerca volvulus Matrilysin homolog 0.5164 0.4136 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 15 uM In vitro growth inhibitory activity against Plasmodium falciparum upon incubation at 37 degrees C with compound dissolved in DMSO using [3H]-hypoxanthine (50 uL) ChEMBL. 16161998
IC50 (functional) > 90 uM In vitro growth inhibitory activity against Leishmania donovani amastigotes at 37 degrees C under a 5% CO2 atmosphere for 96 hours ChEMBL. 16161998
IC50 (functional) = 117 uM Inhibitory constant against Trypanosoma brucei rhodesiense upon incubation with the compound at 37 degrees C under a 5% CO2 atmosphere for 72 hours ChEMBL. 16161998
IC50 (functional) > 271 uM In vitro growth inhibitory activity against Trypanosoma cruzi in rat L-6 cells upon incubation at 37 degrees C in 5% CO2 atmosphere for 4 days ChEMBL. 16161998
IC50 (functional) > 271 uM In vitro cytotoxicity aganist rat skeletal myoblasts (L-6 cells) after 72 hours ChEMBL. 16161998
Ki (binding) > 1 mM Inhibitory constant against Leishmania major deoxyuridine 5'-triphosphate nucleotidohydrolase ChEMBL. 16161998
Ki (binding) > 1 mM Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in E. coli BL21 (DE3) cells ChEMBL. 16161998
Ki (binding) = 268 uM Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in E. coli BL21 (DE3) cells ChEMBL. 16161998
SI (binding) > 3 Selectivity index for Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase defined as (Ki Human)/(Ki P. falciparum) ChEMBL. 16161998

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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