Detailed information for compound 148777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.937 | Formula: C19H17ClFN3O4S2
  • H donors: 1 H acceptors: 4 LogP: 3.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)c2cc(c(cc2Cl)F)S(=O)(=O)N2CCOCC2)sc2c1CCC2
  • InChi: 1S/C19H17ClFN3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)
  • InChiKey: DHVCPOCKFALNNQ-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
Streptococcus pneumoniae R6 UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase Get druggable targets OG5_132578 All targets in OG5_132578
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase Get druggable targets OG5_132578 All targets in OG5_132578
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) Get druggable targets OG5_132578 All targets in OG5_132578
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
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0188 0.4025 0.4025
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0325 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0188 0.4025 0.4025
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0188 0.4025 0.4025
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0188 0.4025 0.4025
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0325 1 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0188 0.4025 0.4025
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0188 0.4025 0.4025

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.4 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340
IC50 (binding) > 6.4 uM Inhibition of Streptococcus pneumoniae MurF ChEMBL. 17988876
IC50 (binding) = 6.4 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340
IC50 (binding) > 6.4 uM Inhibition of Streptococcus pneumoniae MurF ChEMBL. 17988876

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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