Detailed information for compound 348950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.805 | Formula: C24H13ClF4O3
  • H donors: 1 H acceptors: 2 LogP: 6.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O/C(=C\c2cc(ccc2Cl)C(F)(F)F)/C(=C1c1ccc(c(c1)F)c1ccccc1)O
  • InChi: 1S/C24H13ClF4O3/c25-18-9-7-16(24(27,28)29)10-15(18)12-20-22(30)21(23(31)32-20)14-6-8-17(19(26)11-14)13-4-2-1-3-5-13/h1-12,30H/b20-12-
  • InChiKey: FGVSKOVKDDIIRG-NDENLUEZSA-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-acetylenolpyruvoylglucosamine reductase, FAD-binding Starlite/ChEMBL References
Escherichia coli UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase Starlite/ChEMBL References
Escherichia coli UDP-N-acetylglucosamine 1-carboxyvinyltransferase Starlite/ChEMBL References
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
Chlamydia trachomatis 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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
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-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase Get druggable targets OG5_132024 All targets in OG5_132024
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 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
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) Get druggable targets OG5_132024 All targets in OG5_132024
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD Get druggable targets OG5_132024 All targets in OG5_132024
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase Get druggable targets OG5_132146 All targets in OG5_132146
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
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 tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 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
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase Get druggable targets OG5_131886 All targets in OG5_131886
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase Get druggable targets OG5_131267 All targets in OG5_131267
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
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0512 0.6531 0.6255
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0074 0.0736 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0532 0.6797 0.5602
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.827 0.7649
Loa Loa (eye worm) FolC protein 0.0074 0.0736 0.5464
Schistosoma mansoni dopamine-beta-monooxygenase 0.0228 0.2772 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0316 0.3937 0.176
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0316 0.3937 0.1674
Loa Loa (eye worm) hypothetical protein 0.012 0.1347 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.3937 0.4248
Onchocerca volvulus 0.0023 0.0058 0.0786
Schistosoma mansoni folylpolyglutamate synthase 0.0074 0.0736 0.2656
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0532 0.6797 0.6543
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.012 0.1347 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0218 0.2641 0.2529
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0074 0.0736 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.0643 0.827 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.0643 0.827 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.827 0.7625
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0512 0.6531 0.5237
Brugia malayi FolC bifunctional protein 0.0074 0.0736 0.5464
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0074 0.0736 0.5
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0074 0.0736 0.5464
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0074 0.0736 0.5464
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0288 0.3566 0.3757
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0224 0.2717 0.2139
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0316 0.3937 0.1674
Onchocerca volvulus 0.0023 0.0058 0.0786
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0161 0.1885 1
Brugia malayi DOMON domain containing protein 0.0023 0.0058 0.0429
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0316 0.3937 0.1674
Schistosoma mansoni peptidyl-glycine monooxygenase 0.012 0.1347 0.486
Brugia malayi DOMON domain containing protein 0.0023 0.0058 0.0429
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.827 0.7625
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.008 0.081 0.0098
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.0362 0.455 0.2516
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0058 0.0429
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0224 0.2717 0.263
Trypanosoma cruzi folylpolyglutamate synthetase 0.0074 0.0736 0.5
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0074 0.0736 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0074 0.0736 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0061 0.0562 0.417
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.012 0.1347 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.0643 0.827 0.8133
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0556 0.7111 0.8462
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0059 0.0538 0.3993
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0288 0.3566 0.3757
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0218 0.2641 1
Schistosoma mansoni peptidylglycine monooxygenase 0.012 0.1347 0.486
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.3937 0.4248
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.012 0.1347 1
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0161 0.1885 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0058 0.0429
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0774 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0532 0.6797 0.5602
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0532 0.6797 0.5647
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0218 0.2641 0.2057
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0224 0.2717 0.263
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.2613 0.2491
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.008 0.081 0.0098
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0512 0.6531 0.5286
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0556 0.7111 0.8462
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.012 0.1347 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0074 0.0736 0.5464
Loa Loa (eye worm) hypothetical protein 0.012 0.1347 1
Leishmania major folylpolyglutamate synthetase 0.0074 0.0736 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0074 0.0736 0.5464
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0058 0.0429
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0161 0.1885 0.124
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0316 0.3937 0.3455
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0316 0.3937 0.3455
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0224 0.2717 0.0103
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0216 0.2613 0.2491
Brugia malayi DOMON domain containing protein 0.0023 0.0058 0.0429

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) = 3 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 3 ug ml-1 Inhibitory activity against MurA in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 5 ug ml-1 Inhibitory activity against MurC in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 5 ug ml-1 Inhibitory activity against MurC in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 9 ug ml-1 Inhibitory activity against MurD in Escherichia coli ChEMBL. 16216496
IC50 (binding) = 9 ug ml-1 Inhibitory activity against MurD in Escherichia coli ChEMBL. 16216496
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against pencillin resistant Streptococcus pneumoniae ChEMBL. 16216496
MIC (functional) = 1 ug ml-1 Antibacterial activity against methicillin resistant Staphylococcus aureus ChEMBL. 16216496
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 16216496
MIC (functional) = 1 ug ml-1 Antibacterial activity against vancomycin resistant Enterococcus faecalis ChEMBL. 16216496
MIC (functional) = 4 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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