TDR Targets

Basic information

Technical information

TDR Targets ID: 231167
Name: hexadecyl 3-pyridin-1-ium-1-ylpropanoate
MW: 376.596 | Formula: C24H42NO2+
H donors: 0 H acceptors: 1 LogP: 8.49 Rotable bonds: 19
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCCCOC(=O)CC[n+]1ccccc1
InChi: 1S/C24H42NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27-24(26)19-22-25-20-16-15-17-21-25/h15-17,20-21H,2-14,18-19,22-23H2,1H3/q+1
InChiKey: ULAWTJYDCUIAIR-UHFFFAOYSA-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

3-(1-pyridin-1-iumyl)propanoic acid hexadecyl ester
3-pyridin-1-ium-1-ylpropionic acid cetyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.041	0.0697	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.041	0.0697	1
Loa Loa (eye worm)	LGC-31 protein	0.0134	0.0128	0.0128
Loa Loa (eye worm)	AUR protein kinase	0.017	0.0201	0.0201
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.041	0.0697	0.0697
Echinococcus multilocularis	nAChR subunit	0.0134	0.0128	0.1833
Schistosoma mansoni	NAD dehydrogenase	0.041	0.0697	0.0697
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.4924	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.041	0.0697	1
Leishmania major	hypothetical protein, conserved	0.041	0.0697	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.041	0.0697	1
Schistosoma mansoni	serine/threonine protein kinase	0.017	0.0201	0.0201
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0134	0.0128	0.1833
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.041	0.0697	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0134	0.0128	0.1833
Trichomonas vaginalis	AGC family protein kinase	0.017	0.0201	0.5
Brugia malayi	cDNA sequence BC016226	0.041	0.0697	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0134	0.0128	0.1833
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0134	0.0128	0.0128
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0134	0.0128	0.0128
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0134	0.0128	0.0128
Schistosoma mansoni	fad oxidoreductase	0.041	0.0697	0.0697
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.041	0.0697	1
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.041	0.0697	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0134	0.0128	0.0128
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.041	0.0697	1
Chlamydia trachomatis	D-amino acid dehydrogenase	0.041	0.0697	0.5
Brugia malayi	serine/threonine-protein kinase 6	0.017	0.0201	0.2879
Loa Loa (eye worm)	AUR protein kinase	0.017	0.0201	0.0201
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0134	0.0128	0.0128
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0134	0.0128	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0134	0.0128	0.1833
Entamoeba histolytica	protein kinase, putative	0.017	0.0201	0.2879
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Echinococcus granulosus	nAChR subunit	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.041	0.0697	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.017	0.0201	0.2879
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0134	0.0128	0.0128
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0134	0.0128	0.1833
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.041	0.0697	1
Echinococcus granulosus	glycine receptor subunit beta	0.0134	0.0128	0.1833
Loa Loa (eye worm)	AUR protein kinase	0.017	0.0201	0.0201
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0134	0.0128	0.1833
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.041	0.0697	1
Brugia malayi	Cation transporter family protein	0.0134	0.0128	0.1833
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0134	0.0128	0.1833
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0134	0.0128	0.1833
Trichomonas vaginalis	AGC family protein kinase	0.017	0.0201	0.5
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0134	0.0128	0.0128
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0134	0.0128	0.0128
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0134	0.0128	0.1833
Brugia malayi	serine/threonine protein kinase 6	0.017	0.0201	0.2879
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.017	0.0201	0.2879
Onchocerca volvulus		0.0134	0.0128	0.1833
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0134	0.0128	0.1833
Schistosoma mansoni	d-amino acid oxidase	0.4924	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.041	0.0697	1
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.041	0.0697	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Schistosoma mansoni	protein kinase	0.017	0.0201	0.0201
Leishmania major	hypothetical protein, conserved	0.041	0.0697	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.041	0.0697	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Onchocerca volvulus		0.0134	0.0128	0.1833
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.041	0.0697	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0134	0.0128	0.1833
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0134	0.0128	0.1833
Brugia malayi	serine/threonine kinase 12	0.017	0.0201	0.2879
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.041	0.0697	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Echinococcus multilocularis	aurora kinase A	0.017	0.0201	0.2879
Loa Loa (eye worm)	ACC-1 protein	0.0134	0.0128	0.0128
Brugia malayi	excitatory GABA receptor EXP-1A	0.0134	0.0128	0.1833
Entamoeba histolytica	protein kinase domain containing protein	0.017	0.0201	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Loa Loa (eye worm)	ACC-1 protein	0.0134	0.0128	0.0128
Onchocerca volvulus		0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.017	0.0201	0.2879
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Trichomonas vaginalis	AGC family protein kinase	0.017	0.0201	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0134	0.0128	0.1833
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.041	0.0697	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.041	0.0697	1
Onchocerca volvulus		0.0134	0.0128	0.1833
Onchocerca volvulus		0.0134	0.0128	0.1833
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Schistosoma mansoni	fad oxidoreductase	0.041	0.0697	0.0697
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.041	0.0697	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.0697	0.0697
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0134	0.0128	0.1833
Brugia malayi	Cation transporter family protein	0.0134	0.0128	0.1833
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.041	0.0697	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.041	0.0697	1
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.4924	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0134	0.0128	0.0128
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0134	0.0128	0.1833
Echinococcus granulosus	aurora kinase A	0.017	0.0201	0.2879
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0134	0.0128	0.1833
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.4514	0.9154	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.0697	0.0697
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0134	0.0128	0.1833
Entamoeba histolytica	protein kinase, putative	0.017	0.0201	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Brugia malayi	Cation transporter family protein	0.0134	0.0128	0.1833
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0134	0.0128	0.1833
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0134	0.0128	0.1833
Toxoplasma gondii	hypothetical protein	0.041	0.0697	1
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.041	0.0697	1
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.041	0.0697	1
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.041	0.0697	1
Brugia malayi	RE18450p	0.041	0.0697	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0134	0.0128	0.0128
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.017	0.0201	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0134	0.0128	0.1833
Schistosoma mansoni	nAChR subunit	0.0134	0.0128	0.0128
Onchocerca volvulus		0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.041	0.0697	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.041	0.0697	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0134	0.0128	0.1833
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0134	0.0128	0.1833
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.041	0.0697	0.0697
Onchocerca volvulus	Putative nachr subunit	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.017	0.0201	0.2879
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.041	0.0697	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0134	0.0128	0.1833
Onchocerca volvulus	Putative fad oxidoreductase	0.041	0.0697	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.041	0.0697	0.0697
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.041	0.0697	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0134	0.0128	0.0128
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0134	0.0128	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0128	0.0128
Entamoeba histolytica	protein kinase , putative	0.017	0.0201	0.2879
Echinococcus granulosus	glycine receptor subunit beta	0.0134	0.0128	0.1833
Echinococcus multilocularis	glycine receptor subunit beta	0.0134	0.0128	0.1833
Trichomonas vaginalis	AGC family protein kinase	0.017	0.0201	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
cLogP	= 4.27	Calculation partition coefficient (CLogP)	ChEMBL.	12954069
Log (functional)	= 0.42 1/MIC	Tested for antibacterial activity against Staphylococcus aureus	ChEMBL.	12954069
MIC (functional)	= 250 ug ml-1	Minimum concentration required to inhibit Enterococcus faecalis ATCC29212	ChEMBL.	12954069
MIC (functional)	= 250 ug ml-1	Minimum concentration required to inhibit Staphylococcus aureus ATCC25923	ChEMBL.	12954069
MIC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Escherichia coli ATCC25922	ChEMBL.	12954069
MIC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Pseudomonas aeruginosa ATCC27853	ChEMBL.	12954069
MIC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Escherichia coli ATCC25922	ChEMBL.	12954069
MLC (functional)	= 250 ug ml-1	Minimum concentration required to inhibit Staphylococcus aureus ATCC25923	ChEMBL.	12954069
MLC (functional)	= 500 ug ml-1	Minimum concentration required to inhibit Enterococcus faecalis ATCC29212	ChEMBL.	12954069
MLC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Escherichia coli ATCC25922	ChEMBL.	12954069
MLC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Pseudomonas aeruginosa ATCC27853	ChEMBL.	12954069
MLC (functional)	> 1000 ug ml-1	Minimum concentration required to inhibit Escherichia coli ATCC25922	ChEMBL.	12954069
T1/2 (ADMET)	= 0.62	Half life (t1/2) of the compound was determined	ChEMBL.	12954069

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: CHEMBL133597
PubChem: 10862523

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 231167