Detailed information for compound 1776341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 244.272 | Formula: C11H8N4OS
  • H donors: 2 H acceptors: 2 LogP: 1.75 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1[nH]c2c(cnn2c(=O)[nH]1)c1ccccc1
  • InChi: 1S/C11H8N4OS/c16-11-14-10(17)13-9-8(6-12-15(9)11)7-4-2-1-3-5-7/h1-6H,(H2,13,14,16,17)
  • InChiKey: CQVNORFETLHACZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.4934 0.4675
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4934 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0014 0.0488 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0014 0.0488 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4934 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0014 0.0488 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0014 0.0488 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.4934 0.4934
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.128 0.128
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4934 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0014 0.0488 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0014 0.0488 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 0.4934 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.128 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.128 0.0833
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0014 0.0488 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.128 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0014 0.0488 0.5
Brugia malayi Cytochrome P450 family protein 0.0033 0.2212 0.1813
Echinococcus multilocularis tar DNA binding protein 0.0063 0.4934 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0014 0.0488 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0014 0.0488 0.5
Brugia malayi RNA binding protein 0.0063 0.4934 0.4675
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0014 0.0488 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0014 0.0488 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0014 0.0488 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.128 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.128 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.128 0.128
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4934 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0014 0.0488 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.128 0.128
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0014 0.0488 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0014 0.0488 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 0.4934 0.4934
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0014 0.0488 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0014 0.0488 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.128 0.0833
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0014 0.0488 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4934 1
Brugia malayi TAR-binding protein 0.0063 0.4934 0.4675
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0014 0.0488 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0119 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.4934 0.4934
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.2212 0.2212
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0014 0.0488 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.128 1
Loa Loa (eye worm) cytochrome P450 0.0014 0.0488 0.0488
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0014 0.0488 0.5
Mycobacterium leprae putative cytochrome p450 0.0014 0.0488 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26.3 uM Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis ChEMBL. 23688695
IC50 (binding) = 26.3 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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