Detailed information for compound 106069

Basic information

Technical information
  • TDR Targets ID: 106069
  • Name: 5-bromo-6-[(2-nitroimidazol-1-yl)methyl]-1H-p yrimidine-2,4-dione
  • MW: 316.068 | Formula: C8H6BrN5O4
  • H donors: 2 H acceptors: 7 LogP: 0.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(O)c(c(n1)Cn1ccnc1[N+](=O)[O-])Br
  • InChi: 1S/C8H6BrN5O4/c9-5-4(11-7(16)12-6(5)15)3-13-2-1-10-8(13)14(17)18/h1-2H,3H2,(H2,11,12,15,16)
  • InChiKey: YFVCHPNRJMNURX-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-bromo-6-[(2-nitro-1-imidazolyl)methyl]-1H-pyrimidine-2,4-dione
  • 5-bromo-6-[(2-nitroimidazol-1-yl)methyl]uracil

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) O-glycosyl hydrolase family 30 protein 0.0279 1 1
Schistosoma mansoni ceramide glucosyltransferase 0.0258 0.8326 1
Schistosoma mansoni ceramide glucosyltransferase 0.0258 0.8326 1
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0258 0.8326 1
Trichomonas vaginalis glucosylceramidase, putative 0.0193 0.3233 0.1027
Echinococcus granulosus ceramide glucosyltransferase 0.0258 0.8326 1
Trichomonas vaginalis glucosylceramidase, putative 0.0193 0.3233 0.1027
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0258 0.8326 1
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1
Loa Loa (eye worm) ceramide glucosyltransferase 0.0258 0.8326 0.8326
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0279 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 24.4 uM Compound was evaluated for its inhibitory activity against recombinant purified E. coli Thymidine Phosphorylase ChEMBL. 12519058
IC50 (binding) = 24.4 uM Inhibitory concentration against thymidine phosphorylase of Escherichia coli ChEMBL. 15658853
IC50 (binding) = 24.4 uM Compound was evaluated for its inhibitory activity against recombinant purified E. coli Thymidine Phosphorylase ChEMBL. 12519058
IC50 (binding) = 24.4 uM Inhibitory concentration against thymidine phosphorylase of Escherichia coli ChEMBL. 15658853
IC50 (binding) = 160 uM Inhibitory concentration against human thymidine phosphorylase ChEMBL. 15658853
IC50 (binding) = 160 uM Inhibitory concentration against human thymidine phosphorylase ChEMBL. 15658853
Km (binding) = 23.9 uM Michaelis-menton constant against xanthine oxidase under anaerobic conditions ChEMBL. 15658853
Km (binding) = 92.4 uM Michaelis-menton constant against xanthine oxidase under aerobic conditions ChEMBL. 15658853
Ratio (binding) = 1284 Inhibition selectivity ratio against Thymidine Phosphorylase is the ratio of IC50 of the nitro compound to the IC50 of amino compound ChEMBL. 12519058
Vmax (binding) = 0.0057 delta A/min Vmax against xanthine oxidase under aerobic conditions ChEMBL. 15658853
Vmax (binding) = 0.0109 delta A/min Vmax against xanthine oxidase under anaerobic conditions ChEMBL. 15658853
Vmax (binding) = 0.373 uM/min Vmax against xanthine oxidase under aerobic conditions ChEMBL. 15658853
Vmax (binding) = 0.72 uM/min Vmax against xanthine oxidase under anaerobic conditions ChEMBL. 15658853

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

2 literature references were collected for this gene.

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