Detailed information for compound 1842741

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.868 | Formula: C18H15ClN6O4S
  • H donors: 3 H acceptors: 4 LogP: 2.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)c1cc2n(n1)c(=O)[nH]c(n2)SCc1[nH]c(=O)[nH]c(=O)c1Cl
  • InChi: 1S/C18H15ClN6O4S/c1-2-29-10-5-3-9(4-6-10)11-7-13-21-17(23-18(28)25(13)24-11)30-8-12-14(19)15(26)22-16(27)20-12/h3-7H,2,8H2,1H3,(H,21,23,28)(H2,20,22,26,27)
  • InChiKey: XYPRXNRQXKLABO-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
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 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
Echinococcus multilocularis 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) CMGC/MAPK/ERK1 protein kinase 0.112 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.112 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.112 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.112 1 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.6077 1
Schistosoma mansoni serine/threonine protein kinase 0.112 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.112 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.112 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.112 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.112 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.112 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.112 1 1
Trichomonas vaginalis CMGC family protein kinase 0.112 1 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.6077 1
Trichomonas vaginalis CMGC family protein kinase 0.112 1 0.5
Trypanosoma brucei protein kinase, putative 0.112 1 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.112 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.112 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.112 1 1
Trichomonas vaginalis CMGC family protein kinase 0.112 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.112 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.112 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 uM Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry ChEMBL. 24177367

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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