Detailed information for compound 1466562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 195.281 | Formula: C10H13NOS
  • H donors: 1 H acceptors: 1 LogP: 2.72 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1c(N)sc2c1CCCC2
  • InChi: 1S/C10H13NOS/c1-6(12)9-7-4-2-3-5-8(7)13-10(9)11/h2-5,11H2,1H3
  • InChiKey: VNTHEGHTRIVIDC-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
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.3535 0.5779 0.5778
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.1804 0.2936 0.2928
Loa Loa (eye worm) hypothetical protein 0.0024 0.0011 0.0103
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.1804 0.2936 0.2935
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0598 0.0956 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0011 0.0011
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.1804 0.2936 0.2189
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6104 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.3535 0.5779 0.4025
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.6104 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.3535 0.5779 0.5778
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6104 1 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0011 0.001
Schistosoma mansoni folylpolyglutamate synthase 0.0598 0.0956 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0011 0.001
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0598 0.0956 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0598 0.0956 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0598 0.0956 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0011 0.0011
Trypanosoma cruzi folylpolyglutamate synthetase 0.0598 0.0956 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0011 0.001
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0598 0.0956 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0011 0.001
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6104 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.6104 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0011 0.001
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0598 0.0956 1
Brugia malayi FolC bifunctional protein 0.0598 0.0956 1
Mycobacterium tuberculosis Possible ligase 0.0598 0.0956 0.0956
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0011 0.5
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.3535 0.5779 0.5778
Loa Loa (eye worm) FolC protein 0.0598 0.0956 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0011 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0011 0.5
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0598 0.0956 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.3535 0.5779 0.5333
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.1804 0.2936 0.2936
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0011 0.001
Mycobacterium leprae possible ligase 0.0598 0.0956 0.0945
Loa Loa (eye worm) hypothetical protein 0.0024 0.0011 0.0103
Leishmania major folylpolyglutamate synthetase 0.0598 0.0956 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.1804 0.2936 0.2935
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0598 0.0956 0.5
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0598 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0011 0.0103
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0002 0.0002
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.3535 0.5779 0.4025
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0598 0.0956 0.0954
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0598 0.0956 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0011 0.001
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.1804 0.2936 0.2935
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0011 0.001
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0598 0.0956 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.1804 0.2936 0.2935

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to substrate binding site of multidrug resistance Mycobacterium tuberculosis antigen 85C by NMR assay ChEMBL. 21073150

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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