TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.299 | Formula: C19H13F3O4
H donors: 1 H acceptors: 2 LogP: 4.53 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1=C(O)O/C(=C\c2cccc(c2)C(F)(F)F)/C1=O
InChi: 1S/C19H13F3O4/c1-25-14-7-5-12(6-8-14)16-17(23)15(26-18(16)24)10-11-3-2-4-13(9-11)19(20,21)22/h2-10,24H,1H3/b15-10-
InChiKey: LKJVGHZEFRVAJQ-GDNBJRDFSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 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
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 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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0234	0.0702
Chlamydia trachomatis	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase	0.0188	0.2443	0.2989
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0134	0.1649	0.1538
Echinococcus multilocularis	geminin	0.0698	1	1
Loa Loa (eye worm)	FolC protein	0.0032	0.013	0.079
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0234	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0197	0.1192
Mycobacterium ulcerans	lipase LipD	0.0039	0.0234	0.0414
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.01	0.1147	0.103
Mycobacterium tuberculosis	Possible ligase	0.0032	0.013	0.0391
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl tripeptide synthase	0.0096	0.1079	0.1723
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0658	0.3994
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0032	0.013	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0658	0.0535
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0197	0.1192
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0032	0.013	0.1135
Onchocerca volvulus		0.0039	0.0234	0.2038
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0096	0.1079	0.324
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0234	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.1147	0.6956
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0032	0.013	0.502
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0234	0.0818
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0234	0.0702
Brugia malayi	beta-lactamase family protein	0.0039	0.0234	0.1418
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0032	0.013	0.502
Chlamydia trachomatis	bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase	0.0404	0.5641	1
Mycobacterium leprae	Probable UDP-N-acetylmuramate-alanine ligase MurC	0.0216	0.2857	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0234	0.0702
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0445	0.2702
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0234	0.0414
Brugia malayi	Trypsin family protein	0.01	0.1147	0.6956
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0234	0.0414
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0032	0.013	0.502
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0234	0.0105
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0658	0.0535
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0032	0.013	0.0231
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.0404	0.5641	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0096	0.1079	0.1914
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0234	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0658	0.0535
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0134	0.1649	0.1538
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0032	0.013	0.502
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0658	0.0535
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0229	0.01
Brugia malayi	hypothetical protein	0.0025	0.0026	0.0156
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0234	0.0702
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0234	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0234	0.1418
Brugia malayi	RNA binding protein	0.0067	0.0658	0.3994
Onchocerca volvulus		0.01	0.1147	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.1147	0.6956
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0234	0.0702
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0234	1
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0234	0.1418
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0134	0.1649	0.1538
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0234	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0658	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0658	0.3994
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0229	0.01
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.0188	0.2443	0.4331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0134	0.1649	0.1538
Brugia malayi	beta-lactamase	0.0039	0.0234	0.1418
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0658	0.3994
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0026	0.0156
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0234	0.0702
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0234	0.1418
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0188	0.2443	0.7332
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.0096	0.1079	0.1914
Schistosoma mansoni	hypothetical protein	0.0698	1	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.0188	0.2443	0.4197
Leishmania major	folylpolyglutamate synthetase	0.0032	0.013	0.5569
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0234	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0234	0.1418
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0188	0.2443	0.4331
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0234	0.0414
Mycobacterium leprae	possible ligase	0.0032	0.013	0.0456
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0234	0.0105
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0032	0.013	0.502
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0188	0.2443	0.8551
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0234	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0445	0.2702
Trichomonas vaginalis	esterase, putative	0.0039	0.0234	1
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0096	0.1079	0.3778
Leishmania major	hypothetical protein, conserved	0.0039	0.0234	1
Toxoplasma gondii	ABC1 family protein	0.0039	0.0234	1
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0234	0.0818
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0229	0.01
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0134	0.1649	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0229	0.01
Brugia malayi	hypothetical protein	0.0038	0.0229	0.1389
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0445	0.2702
Leishmania major	hypothetical protein, conserved	0.0025	0.0026	0.1102
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0134	0.1649	0.1538
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0134	0.1649	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0234	1
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0658	0.3994
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0234	1
Onchocerca volvulus		0.0039	0.0234	0.2038
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.0404	0.5641	1
Schistosoma mansoni	hypothetical protein	0.0698	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0134	0.1649	0.1538
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.0188	0.2443	0.2989
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0234	0.0105
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0445	0.2702
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0658	0.0535
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0234	0.0702
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0234	0.0414
Brugia malayi	TAR-binding protein	0.0067	0.0658	0.3994
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0234	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0234	0.0702
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0248	0.3332	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0134	0.1649	0.1538
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramate-alanine ligase MurC	0.0216	0.2857	0.8575
Onchocerca volvulus		0.0039	0.0234	0.2038
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.0188	0.2443	0.2989
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.0404	0.5641	1
Onchocerca volvulus		0.0087	0.0941	0.8207
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0658	0.0535
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.1418
Brugia malayi	FolC bifunctional protein	0.0032	0.013	0.079
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.01	0.1147	0.103
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0234	0.0702
Schistosoma mansoni	hypothetical protein	0.0036	0.0197	0.0067

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 ug ml-1	Inhibitory activity against MurC in Escherichia coli	ChEMBL.	16216496
IC50 (binding)	= 14 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)	= 1 ug ml-1	Antibacterial activity against methicillin resistant Staphylococcus aureus	ChEMBL.	16216496
MIC (functional)	= 2 ug ml-1	Antibacterial activity against pencillin resistant Streptococcus pneumoniae	ChEMBL.	16216496
MIC (functional)	= 64 ug ml-1	Antibacterial activity against vancomycin resistant Enterococcus faecalis	ChEMBL.	16216496
MIC (functional)	= 128 ug ml-1	Antibacterial activity against Staphylococcus aureus	ChEMBL.	16216496
MIC (functional)	= 128 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

ChEMBL: CHEMBL382548

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 348840