Detailed information for compound 144835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 243.284 | Formula: C12H9N3OS
  • H donors: 1 H acceptors: 3 LogP: 2.17 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)n1nc2c(c1O)SCC2
  • InChi: 1S/C12H9N3OS/c13-7-8-2-1-3-9(6-8)15-12(16)11-10(14-15)4-5-17-11/h1-3,6,16H,4-5H2
  • InChiKey: FSVRZNNRTWZXNC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus UDP-N-acetylmuramate--L-alanine ligase Starlite/ChEMBL References
Staphylococcus aureus UDP-N-acetylmuramoylalanine-D-glutamate ligase Starlite/ChEMBL References
Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) Get druggable targets OG5_131886 All targets in OG5_131886
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) Get druggable targets OG5_131886 All targets in OG5_131886
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD Get druggable targets OG5_132024 All targets in OG5_132024
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC Get druggable targets OG5_132146 All targets in OG5_132146
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) Get druggable targets OG5_132024 All targets in OG5_132024
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC Get druggable targets OG5_132146 All targets in OG5_132146
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamate-2,6-diaminopimelate ligase MurE UDP-N-acetylmuramate--L-alanine ligase   437 aa 381 aa 21.0 %
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase UDP-N-acetylmuramate--L-alanine ligase   437 aa 401 aa 23.9 %
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF UDP-N-acetylmuramoylalanine-D-glutamate ligase   449 aa 366 aa 20.2 %
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase UDP-N-acetylmuramoylalanine-D-glutamate ligase   449 aa 368 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.234 0.234
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0512 0.6926 0.6868
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 1 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0532 0.7396 0.7347
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0224 0.0185 0.0185
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0316 0.234 0.2196
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.0643 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.234 0.234
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0532 0.7396 0.7347
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0316 0.234 0.2196
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0288 0.1685 0.1685
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0224 0.0185 0.0185
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0512 0.6926 0.6868
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.234 0.2196
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.0643 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0316 0.234 0.2196
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0316 0.234 0.2196
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.0362 0.3424 0.33
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0532 0.7396 0.7347
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0316 0.234 0.2196
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0288 0.1685 0.1685
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0532 0.7396 0.7347
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0512 0.6926 0.6868

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.4 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase ChEMBL. 12852973
IC50 (binding) = 11.4 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase ChEMBL. 12852973
IC50 (binding) = 13.3 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase ChEMBL. 12852973
IC50 (binding) = 13.3 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase ChEMBL. 12852973
IC50 (binding) = 14 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase ChEMBL. 12852973
IC50 (binding) = 14 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase ChEMBL. 12852973
MIC (functional) = 2 ug ml-1 Minimum inhibitory activity against MSCNS GC 646 ChEMBL. 12852973
MIC (functional) = 4 ug ml-1 Minimum inhibitory activity against Staphylococcus pneumoniae GC1894 (PRSP) ChEMBL. 12852973
MIC (functional) = 8 ug ml-1 Minimum inhibitory activity against Staphylococcus aureus GC 2216 (ATCC) ChEMBL. 12852973
MIC (functional) = 8 ug ml-1 Minimum inhibitory activity against Enterococcus faecalis GC 4555 (ATCC) ChEMBL. 12852973
MIC (functional) = 8 ug ml-1 Minimum inhibitory activity against Enterococcus faecalis GC 2242 (VRE) ChEMBL. 12852973
MIC (functional) = 16 ug ml-1 Minimum inhibitory activity against Staphylococcus aureus GC 4543 (MSSA) ChEMBL. 12852973
MIC (functional) = 32 ug ml-1 Minimum inhibitory activity against Staphylococcus aureus GC 1131 (MRSA) ChEMBL. 12852973
MIC (functional) = 64 ug ml-1 Minimum inhibitory activity against Escherichia coli GC 4560 ChEMBL. 12852973
MIC (functional) = 64 ug ml-1 Minimum inhibitory activity against Escherichia coli GC 4560 ChEMBL. 12852973
MIC (functional) > 128 ug ml-1 Minimum inhibitory activity in presence of 4% bovine serum albumin against Staphylococcus pneumoniae GC1894 (PRSP) ChEMBL. 12852973
MIC (functional) > 128 ug ml-1 Minimum inhibitory activity against Escherichia coli GC 4559 ChEMBL. 12852973
MIC (functional) > 128 ug ml-1 Minimum inhibitory activity against Escherichia coli GC 4559 ChEMBL. 12852973

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.