TDR Targets

Basic information

Technical information

TDR Targets ID: 1416596
Name: methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate b romide
MW: 308.17 | Formula: C14H14BrNO2
H donors: 0 H acceptors: 1 LogP: 3.4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccc(cc1)C[n+]1ccccc1.[Br-]
InChi: 1S/C14H14NO2.BrH/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChiKey: ZEJARVSROPPVMF-UHFFFAOYSA-M

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

4-(1-pyridin-1-iumylmethyl)benzoic acid methyl ester bromide
4-(pyridin-1-ium-1-ylmethyl)benzoic acid methyl ester bromide
1-(4-Methoxycarbonyl-benzyl)-pyridinium
MLS001203271
SMR000514780

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0404	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0263	0.9392	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0404	0.0669
Loa Loa (eye worm)	hypothetical protein	0.026	0.9269	0.9869
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0263	0.9392	1
Onchocerca volvulus		0.005	0.0666	0.095
Onchocerca volvulus	Matrilysin homolog	0.005	0.0666	0.095
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0404	0.0404
Echinococcus granulosus	GPCR family 2	0.0083	0.2031	0.3358
Loa Loa (eye worm)	hypothetical protein	0.005	0.0666	0.0709
Mycobacterium leprae	PROBABLE HYDROLASE	0.0061	0.1111	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0034	0	0.5
Loa Loa (eye worm)	matrixin family protein	0.0111	0.3152	0.3357
Schistosoma mansoni	hypothetical protein	0.018	0.5985	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0404	0.5
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.005	0.0666	0.0709
Brugia malayi	Matrixin family protein	0.0121	0.3561	0.3791
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0083	0.2031	0.2162
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0083	0.2031	0.3358
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0061	0.1111	0.1111
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0111	0.3152	1
Schistosoma mansoni	hypothetical protein	0.0083	0.2031	0.3393
Brugia malayi	beta-lactamase	0.0043	0.0404	0.0431
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0404	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Schistosoma mansoni	hypothetical protein	0.0083	0.2031	0.3393
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0083	0.2031	0.3358
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2031	0.2162
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0404	0.0404
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0263	0.9392	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0404	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0083	0.2031	0.3358
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0181	0.6048	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0666	0.0709
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0404	1
Schistosoma mansoni	hypothetical protein	0.0083	0.2031	0.3393
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0404	0.5
Mycobacterium ulcerans	hydrolase	0.0061	0.1111	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0404	0.0676
Toxoplasma gondii	ABC1 family protein	0.0043	0.0404	1
Schistosoma mansoni	hypothetical protein	0.0083	0.2031	0.3393
Schistosoma mansoni	hypothetical protein	0.0071	0.1519	0.2538
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0404	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0404	0.5
Trichomonas vaginalis	esterase, putative	0.0043	0.0404	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0083	0.2031	0.3358
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0263	0.9392	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0404	0.0404
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0404	0.0676
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0181	0.6048	1
Brugia malayi	Matrixin family protein	0.005	0.0666	0.0709
Loa Loa (eye worm)	hypothetical protein	0.018	0.5985	0.6372
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0083	0.2031	0.2162
Brugia malayi	Matrixin family protein	0.005	0.0666	0.0709
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0404	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Brugia malayi	beta-lactamase family protein	0.0043	0.0404	0.0431
Brugia malayi	latrophilin 2 splice variant baaae	0.018	0.5985	0.6372
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0061	0.1111	0.1182
Onchocerca volvulus		0.0071	0.1519	0.4056
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0404	0.0404
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0404	1
Brugia malayi	Matrixin family protein	0.005	0.0666	0.0709
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0404	0.0669
Leishmania major	hypothetical protein, conserved	0.0043	0.0404	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Echinococcus multilocularis	GPCR, family 2	0.0083	0.2031	0.3358
Loa Loa (eye worm)	matrixin family protein	0.0121	0.3561	0.3791
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0404	0.0404
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.005	0.0666	0.1112
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0404	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.026	0.9269	0.9869
Brugia malayi	Matrixin family protein	0.005	0.0666	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0404	0.0431
Loa Loa (eye worm)	matrix metalloproteinase	0.005	0.0666	0.0709
Brugia malayi	beta-lactamase family protein	0.0043	0.0404	0.0431
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0404	0.0404
Brugia malayi	Latrophilin receptor protein 2	0.0083	0.2031	0.2162
Onchocerca volvulus	Matrilysin homolog	0.0111	0.3152	1
Brugia malayi	Hemopexin family protein	0.0071	0.1519	0.1617
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0404	0.0404
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0404	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1111	0.1182

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.1 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

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: CHEMBL1566947

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1416596