Detailed information for compound 1882232

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.431 | Formula: C14H14N6OS2
  • H donors: 4 H acceptors: 2 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)Nc1nn2c(c1Cc1ccc(cc1)C)[nH]c(=S)[nH]c2=O
  • InChi: 1S/C14H14N6OS2/c1-7-2-4-8(5-3-7)6-9-10(16-12(15)22)19-20-11(9)17-13(23)18-14(20)21/h2-5H,6H2,1H3,(H3,15,16,19,22)(H2,17,18,21,23)
  • InChiKey: JNDRPXSRSSAXOX-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
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 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
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0022 0.0011 0.087
Echinococcus granulosus bloom syndrome protein 0.0044 0.03 0.0187
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2615 0.5
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0044 0.03 0.0187
Schistosoma mansoni hypothetical protein 0.0177 0.2095 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0044 0.03 0.0171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0131 0.0626
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0044 0.03 0.5
Loa Loa (eye worm) RecQ helicase 0.0044 0.03 0.086
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0131 0.4373
Brugia malayi Bloom's syndrome protein homolog 0.0044 0.03 0.0522
Entamoeba histolytica recQ family helicase, putative 0.0044 0.03 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0044 0.03 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0413 0.0869
Loa Loa (eye worm) hypothetical protein 0.0052 0.0413 0.1195
Plasmodium vivax SET domain protein, putative 0.0031 0.0131 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0044 0.03 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.2639 0.7825
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0044 0.03 0.0522
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0413 0.0869
Onchocerca volvulus 0.0056 0.0457 0.112
Schistosoma mansoni DNA helicase recq5 0.0044 0.03 0.1433
Loa Loa (eye worm) hypothetical protein 0.0022 0.0011 0.00000000072304
Entamoeba histolytica recQ family DNA helicase 0.0022 0.0011 0.0381
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0044 0.03 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0131 0.0626
Schistosoma mansoni hypothetical protein 0.0177 0.2095 1
Echinococcus granulosus survival motor neuron protein 1 0.0272 0.337 0.3292
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0191 0.0184
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0131 0.0626
Echinococcus multilocularis bloom syndrome protein 0.0044 0.03 0.0171
Loa Loa (eye worm) hypothetical protein 0.0031 0.0131 0.0357
Schistosoma mansoni hypothetical protein 0.0056 0.0457 0.2183
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0131 0.0016
Loa Loa (eye worm) hypothetical protein 0.0272 0.337 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0044 0.03 0.0187
Schistosoma mansoni survival motor neuron protein 0.0056 0.0457 0.2183
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0044 0.03 0.086
Brugia malayi Pre-SET motif family protein 0.0218 0.2639 0.7745
Schistosoma mansoni hypothetical protein 0.0036 0.0191 0.091
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0457 0.1007
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0044 0.03 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0413 0.1195
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0044 0.03 0.0171
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0044 0.03 0.5
Schistosoma mansoni blooms syndrome DNA helicase 0.0022 0.0011 0.0055
Loa Loa (eye worm) hypothetical protein 0.0044 0.03 0.086
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0011 0.0381
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0044 0.03 0.0522
Brugia malayi hypothetical protein 0.0272 0.337 1
Schistosoma mansoni DNA helicase recq1 0.0044 0.03 0.1433
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0044 0.03 1
Echinococcus multilocularis geminin 0.0177 0.2095 0.199
Giardia lamblia Sgs1 DNA helicase, putative 0.0044 0.03 0.5
Echinococcus granulosus geminin 0.0177 0.2095 0.2003
Trichomonas vaginalis set domain proteins, putative 0.0248 0.3044 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0534
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0131 0.0626
Onchocerca volvulus 0.0248 0.3044 1
Echinococcus multilocularis survival motor neuron protein 1 0.0272 0.337 0.3282
Treponema pallidum ATP-dependent DNA helicase 0.0022 0.0011 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.699 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) = 19.98 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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