Detailed information for compound 348830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.321 | Formula: C18H17F3O3
  • H donors: 1 H acceptors: 2 LogP: 5.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O/C(=C\C2CCCCC2)/C(=C1c1cccc(c1)C(F)(F)F)O
  • InChi: 1S/C18H17F3O3/c19-18(20,21)13-8-4-7-12(10-13)15-16(22)14(24-17(15)23)9-11-5-2-1-3-6-11/h4,7-11,22H,1-3,5-6H2/b14-9-
  • InChiKey: RHUFELMCBIPHNT-ZROIWOOFSA-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-acetylmuramate:L-alanine 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-acetylmuramate-alanine ligase MurC Get druggable targets OG5_132146 All targets in OG5_132146
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC Get druggable targets OG5_132146 All targets in OG5_132146
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
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146

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
Loa Loa (eye worm) hypothetical protein 0.0079 0.0347 0.2024
Brugia malayi AMP-binding enzyme family protein 0.0079 0.0347 0.0603
Loa Loa (eye worm) hypothetical protein 0.0157 0.1524 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0404 0.5227 1
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0096 0.0605 0.1075
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0079 0.0347 0.1442
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0096 0.0605 0.1075
Leishmania major 4-coumarate:coa ligase-like protein 0.0079 0.0347 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0079 0.0347 0.0577
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.1986 0.7962
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0188 0.1986 0.2989
Brugia malayi AMP-binding enzyme family protein 0.0079 0.0347 0.0603
Brugia malayi hypothetical protein 0.0157 0.1524 1
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0272 0.1513
Loa Loa (eye worm) hypothetical protein 0.0079 0.0347 0.2024
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0404 0.5227 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0188 0.1986 0.2989
Brugia malayi MH2 domain containing protein 0.0124 0.1029 0.6046
Entamoeba histolytica acyl-CoA synthetase, putative 0.0079 0.0347 0.5
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0096 0.0605 0.1075
Entamoeba histolytica acyl-CoA synthetase, putative 0.0079 0.0347 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0079 0.0347 0.0577
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0079 0.0347 0.0577
Loa Loa (eye worm) hypothetical protein 0.0079 0.0347 0.2024
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0272 0.1513
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1029 0.6645
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0096 0.0605 0.2513
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.1986 0.3742
Onchocerca volvulus 0.0157 0.1524 1
Onchocerca volvulus 0.0106 0.0751 0.3432
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0059 0.0048 0.02
Mycobacterium ulcerans acyl-CoA synthetase 0.0079 0.0347 0.0577
Leishmania major 4-coumarate:coa ligase-like protein 0.0079 0.0347 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0079 0.0347 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0079 0.0347 0.0577
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.1986 0.8256
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0188 0.1986 0.3742
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0188 0.1986 0.3742
Schistosoma mansoni cellular tumor antigen P53 0.0106 0.0751 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0096 0.0605 0.1252
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0079 0.0347 0.0577
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.2406 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0079 0.0347 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0079 0.0347 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0096 0.0605 0.1075
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0404 0.5227 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0188 0.1986 0.2989
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1029 0.6645
Echinococcus multilocularis tumor protein p63 0.0722 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0079 0.0347 0.0577
Plasmodium falciparum acyl-CoA synthetase 0.0059 0.0048 0.5
Loa Loa (eye worm) RNA binding protein 0.0074 0.0272 0.1513
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.2406 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.0347 0.0577
Plasmodium vivax acyl-CoA synthetase, putative 0.0059 0.0048 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.0751 0.4762
Brugia malayi AMP-binding enzyme family protein 0.0079 0.0347 0.0603
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0404 0.5227 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 ug ml-1 Inhibitory activity against MurC in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 10 ug ml-1 Inhibitory activity against MurC in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurB in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurD in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurB in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) > 25 ug ml-1 Inhibitory activity against MurD in Escherichia coli ChEMBL. 16216496
MIC (functional) <= 0.12 ug ml-1 Antibacterial activity against pencillin resistant Streptococcus pneumoniae ChEMBL. 16216496
MIC (functional) = 32 ug ml-1 Antibacterial activity against methicillin resistant Staphylococcus aureus ChEMBL. 16216496
MIC (functional) = 32 ug ml-1 Antibacterial activity against vancomycin resistant Enterococcus faecalis ChEMBL. 16216496
MIC (functional) = 64 ug ml-1 Antibacterial activity against Enterococcus faecalis ChEMBL. 16216496
MIC (functional) > 128 ug ml-1 Antibacterial activity against Staphylococcus aureus 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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