Detailed information for compound 349210

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.394 | Formula: C25H16F3NO4
  • H donors: 2 H acceptors: 3 LogP: 4.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C(=C\1/OC(=O)C(=C1O)c1ccccc1)/c1ccccc1)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C25H16F3NO4/c26-25(27,28)17-12-7-13-18(14-17)29-23(31)20(16-10-5-2-6-11-16)22-21(30)19(24(32)33-22)15-8-3-1-4-9-15/h1-14,30H,(H,29,31)/b22-20+
  • InChiKey: IOCUZDFEPRWBAL-LSDHQDQOSA-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 tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 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
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-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
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0144 0.1652
Schistosoma mansoni inositol monophosphatase 0.0036 0.0111 0.1269
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0789 0.9063
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0188 0.4197 0.2989
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0032 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0789 0.9063
Loa Loa (eye worm) RNA binding protein 0.0061 0.0789 0.9063
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0096 0.1723 0.1723
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0871 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.4197 0.4197
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0111 0.1269
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0789 0.9063
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0009 0.0019
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0032 0 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0188 0.4197 0.4197
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0404 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0789 0.9063
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0111 1
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0144 0.1652
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0871 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0871 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0871 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0789 0.9063
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0111 0.0111
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0111 0.1269
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0871 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0111 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0188 0.4197 0.2989
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0871 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.4197 0.8481
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0871 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0096 0.1723 0.1723
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0789 0.9063
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0871 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0111 0.1269
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0789 0.9063
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0111 1
Brugia malayi Inositol-1 0.0036 0.0111 0.1269
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0871 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0188 0.4197 0.2989
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0111 0.1269
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0096 0.1723 0.3481
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0111 0.1269
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0111 0.1269
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0096 0.1723 0.3481
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0188 0.4197 0.8481
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0789 0.9063
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0096 0.1723 0.1723
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.4948 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0009 0.0019
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0188 0.4197 0.4197
Schistosoma mansoni inositol monophosphatase 0.0036 0.0111 0.1269
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0404 1 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.0789 0.9063
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0111 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0111 0.0111
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0404 1 1
Brugia malayi RNA binding protein 0.0061 0.0789 0.9063
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0871 1
Loa Loa (eye worm) inositol-1 0.0036 0.0111 0.1269
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.4948 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0789 0.9063
Brugia malayi TAR-binding protein 0.0061 0.0789 0.9063
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 ug ml-1 Inhibitory activity against MurC in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 8 ug ml-1 Inhibitory activity against MurC in Escherichia coli 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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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