Detailed information for compound 1882230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.3 | Formula: C13H11BrN6OS2
  • H donors: 4 H acceptors: 2 LogP: 2.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)Nc1nn2c(c1Cc1ccc(cc1)Br)[nH]c(=S)[nH]c2=O
  • InChi: 1S/C13H11BrN6OS2/c14-7-3-1-6(2-4-7)5-8-9(16-11(15)22)19-20-10(8)17-12(23)18-13(20)21/h1-4H,5H2,(H3,15,16,19,22)(H2,17,18,21,23)
  • InChiKey: LSSYHRBPCZKDJO-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
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
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 0.003 0.025 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0036 0.1432
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.025 1
Plasmodium falciparum polypyrimidine tract-binding protein, putative 0.0014 0.0033 0.5
Schistosoma mansoni lamin 0.003 0.025 1
Trypanosoma brucei Double RNA-binding domain containing protein 4 0.0014 0.0033 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.025 1
Toxoplasma gondii RNA recognition motif-containing protein 0.0014 0.0033 0.5
Plasmodium vivax polypyrimidine tract binding protein, putative 0.0014 0.0033 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0043 0.0043
Echinococcus granulosus intermediate filament protein 0.003 0.025 0.025
Brugia malayi intermediate filament protein 0.003 0.025 1
Brugia malayi hypothetical protein 0.0014 0.0033 0.1337
Echinococcus multilocularis musashi 0.003 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0015 0.0043 0.1725
Onchocerca volvulus 0.003 0.025 1
Echinococcus multilocularis lamin dm0 0.003 0.025 0.025
Schistosoma mansoni lamin 0.003 0.025 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0036 0.1432
Onchocerca volvulus 0.003 0.025 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2715 0.5
Echinococcus granulosus lamin dm0 0.003 0.025 0.025
Echinococcus multilocularis lamin 0.003 0.025 0.025
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Trypanosoma cruzi polypyrimidine tract-binding protein, putative 0.0014 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0033 0.1337
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.025 1
Echinococcus multilocularis Regulator of differentiation 1 0.0014 0.0033 0.0033
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0064 0.2574
Loa Loa (eye worm) hypothetical protein 0.0014 0.0033 0.1337
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0043 0.0043
Schistosoma mansoni polypyrimidine tract binding protein 0.0014 0.0033 0.1337
Schistosoma mansoni polypyrimidine tract binding protein 0.0014 0.0033 0.1337
Echinococcus granulosus lamin 0.003 0.025 0.025
Schistosoma mansoni intermediate filament proteins 0.003 0.025 1
Echinococcus granulosus Regulator of differentiation 1 0.0014 0.0033 0.0033
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0064 0.2574
Loa Loa (eye worm) hypothetical protein 0.003 0.0242 0.9707

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.83 Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis ChEMBL. 24686016
IC50 (binding) = 14.78 uM Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis ChEMBL. 24686016

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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