Detailed information for compound 1776345

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.27 | Formula: C12H7F3N4OS
  • H donors: 2 H acceptors: 2 LogP: 2.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1[nH]c2c(cnn2c(=O)[nH]1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C12H7F3N4OS/c13-12(14,15)7-3-1-6(2-4-7)8-5-16-19-9(8)17-10(21)18-11(19)20/h1-5H,(H2,17,18,20,21)
  • InChiKey: IHUFIQUSTCIJRY-UHFFFAOYSA-N  

Network

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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 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
Echinococcus granulosus thymidine phosphorylase 0.0765 0.4172 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1533 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0358 0.1079 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1533 1 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.4172 0.4172
Leishmania major mitochondrial DNA topoisomerase II 0.0886 0.5087 1
Schistosoma mansoni DNA topoisomerase II 0.0358 0.1079 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.4172 0.4172
Loa Loa (eye worm) TOPoisomerase family member 0.0358 0.1079 1
Mycobacterium ulcerans DNA gyrase subunit B 0.1533 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0358 0.1079 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0886 0.5087 1
Trypanosoma brucei DNA topoisomerase ii 0.0886 0.5087 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0358 0.1079 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1533 1 0.5
Giardia lamblia DNA topoisomerase II 0.031 0.0714 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0886 0.5087 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0358 0.1079 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.1533 1 1
Brugia malayi Probable DNA topoisomerase II 0.0358 0.1079 0.5
Echinococcus multilocularis thymidine phosphorylase 0.0765 0.4172 1
Plasmodium falciparum DNA gyrase subunit B 0.1533 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0358 0.1079 0.5
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0528 0.2367 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0358 0.1079 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0358 0.1079 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0886 0.5087 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis ChEMBL. 23688695
IC50 (binding) = 0.24 uM Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry ChEMBL. 24177367
Inhibition (binding) = 50 % Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate at 50 uM by UV-spectrophotometric analysis relative to control ChEMBL. 23688695

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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