Detailed information for compound 348781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.315 | Formula: C25H18Cl2O3
  • H donors: 1 H acceptors: 2 LogP: 7.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)cc(c1)C1=C(O)O/C(=C\c2ccc(c(c2)C)c2ccccc2C)/C1=O
  • InChi: 1S/C25H18Cl2O3/c1-14-5-3-4-6-20(14)21-8-7-16(9-15(21)2)10-22-24(28)23(25(29)30-22)17-11-18(26)13-19(27)12-17/h3-13,29H,1-2H3/b22-10-
  • InChiKey: YHYIXZONWWCTLO-YVNNLAQVSA-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
Escherichia coli UDP-N-acetylglucosamine 1-carboxyvinyltransferase Starlite/ChEMBL References
Escherichia coli UDP-N-acetylenolpyruvoylglucosamine reductase, FAD-binding Starlite/ChEMBL References
Staphylococcus aureus UDP-N-acetylmuramoylalanine-D-glutamate ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA Get druggable targets OG5_131267 All targets in OG5_131267
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD Get druggable targets OG5_132024 All targets in OG5_132024
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase Get druggable targets OG5_132024 All targets in OG5_132024
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA Get druggable targets OG5_131267 All targets in OG5_131267
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 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
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0416 0.3559 0.3559
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.7649 0.7649
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0218 0 0.5
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0556 0.6074 0.7941
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0416 0.3559 0.3559
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.0643 0.7649 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.0643 0.7649 1
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.7649 0.7649
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.7649 0.635
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.7649 0.7054
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0288 0.1257 0.1643
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0556 0.6074 0.7536

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 ug ml-1 Inhibitory activity against MurB in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 1 ug ml-1 Inhibitory activity against MurB in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 2 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 2 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 9 ug ml-1 Inhibitory activity against MurD in Staphylococccus aureus ChEMBL. 16216496
IC50 (binding) = 9 ug ml-1 Inhibitory activity against MurD in Staphylococccus aureus ChEMBL. 16216496
IC50 (binding) = 23 ug ml-1 Inhibitory activity against MurC in Staphylococccus aureus ChEMBL. 16216496
IC50 (binding) = 23 ug ml-1 Inhibitory activity against MurC in Staphylococccus aureus ChEMBL. 16216496
MIC (functional) <= 0.12 ug ml-1 Antibacterial activity against pencillin resistant Streptococcus pneumoniae ChEMBL. 16216496
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against methicillin resistant Staphylococcus aureus ChEMBL. 16216496
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 16216496
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against vancomycin resistant Enterococcus faecalis ChEMBL. 16216496
MIC (functional) = 2 ug ml-1 Antibacterial activity against Enterococcus faecalis ChEMBL. 16216496

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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