TDR Targets

Basic information

Technical information

TDR Targets ID: 1645001
Name: 2-pyridin-1-ium-1-ylhexadecanoate
MW: 333.508 | Formula: C21H35NO2
H donors: 1 H acceptors: 2 LogP: 7.92 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCC([n+]1ccccc1)C(=O)[O-]
InChi: 1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(21(23)24)22-18-15-13-16-19-22/h13,15-16,18-20H,2-12,14,17H2,1H3
InChiKey: JCMOEFKIKXJILZ-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

2-(1-pyridin-1-iumyl)hexadecanoate
2-pyridin-1-ium-1-ylpalmitate
NSC374653

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
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3202	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.2549	0.7921	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0675	0.1949	0.1937
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0399	0.1071	0.0642
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0207	0.0458	0.0443
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0606	0.1729	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0207	0.0458	0.0458
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0207	0.0458	0.0443
Plasmodium vivax	hypothetical protein, conserved	0.0207	0.0458	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3202	1	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0207	0.0458	0.0429
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0606	0.1729	0.1704
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2381	0.7386	1
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0207	0.0458	0.0408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.3221	0.321
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1913	0.5895	0.5888
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1726	0.5299	0.5292
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trichomonas vaginalis	conserved hypothetical protein	0.0468	0.1291	0.1278
Trypanosoma cruzi	target of rapamycin kinase 3	0.2549	0.7921	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2148	0.6642	0.6637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0606	0.1729	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0207	0.0458	0.0443
Onchocerca volvulus		0.0207	0.0458	0.5
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0458	0.0458
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3202	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3202	1	1
Loa Loa (eye worm)	hypothetical protein	0.0675	0.1949	0.1949
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3202	1	1
Brugia malayi	FAT domain containing protein	0.0468	0.1291	0.1265
Onchocerca volvulus		0.0207	0.0458	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.1729	0.1716
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1726	0.5299	0.5292
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0207	0.0458	0.0429
Echinococcus multilocularis	Zinc finger, PHD finger	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1729	0.5308	0.53
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2547	0.7913	0.791
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.3221	0.321
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0606	0.1729	0.1704
Entamoeba histolytica	protein kinase rad3, putative	0.0606	0.1729	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.1074	0.3221	0.3221
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0207	0.0458	0.0443
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0606	0.1729	0.1332
Echinococcus multilocularis		0.0207	0.0458	0.0429
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Echinococcus multilocularis	serine protein kinase ATM	0.0606	0.1729	0.1704
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0207	0.0458	0.0443
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0207	0.0458	0.0443
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0207	0.0458	0.5
Loa Loa (eye worm)	hypothetical protein	0.0399	0.1071	0.1071
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1074	0.3221	0.32
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3202	1	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0207	0.0458	0.0429
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0207	0.0458	0.5
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0207	0.0458	0.0408
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3202	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0207	0.0458	0.0443
Loa Loa (eye worm)	phosphatidylinositol 3	0.0207	0.0458	0.0458
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.133	0.4036	0.375
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1074	0.3221	0.3185
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.1729	0.1716
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0207	0.0458	0.0408
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0468	0.1291	0.1265
Giardia lamblia	GTOR	0.3202	1	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0207	0.0458	0.0408
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0207	0.0458	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.3221	0.321
Loa Loa (eye worm)	phosphatidylinositol 3	0.3202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.1729	0.1716
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0207	0.0458	0.0443
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0207	0.0458	0.0443
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2079	0.6421	0.6416
Loa Loa (eye worm)	hypothetical protein	0.0653	0.1878	0.1878
Trichomonas vaginalis	conserved hypothetical protein	0.0399	0.1071	0.1057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.3221	0.321
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.2537	0.2525
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0207	0.0458	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1894	0.5834	0.5828
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1074	0.3221	0.32
Echinococcus granulosus	serine protein kinase ATM	0.0606	0.1729	0.1704
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0468	0.1291	0.1265
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2547	0.7913	0.791
Schistosoma mansoni	hypothetical protein	0.0207	0.0458	0.0408
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0207	0.0458	0.0443
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1729	0.5308	0.53
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0207	0.0458	0.0429
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0606	0.1729	0.1332
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0606	0.1729	0.1686
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1729	0.5308	0.53
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0207	0.0458	0.0429
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0207	0.0458	0.0429
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0207	0.0458	0.0429
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3202	1	1
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0207	0.0458	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1514	0.4624	0.4366
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2547	0.7913	0.791
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0207	0.0458	0.0443
Loa Loa (eye worm)	phosphatidylinositol 3	0.0207	0.0458	0.0458
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0072	0.003	0.003
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0207	0.0458	0.0429
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3202	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.3221	0.321
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0207	0.0458	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2734	0.8509	0.8506
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0207	0.0458	0.0443
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0207	0.0458	0.0408
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0207	0.0458	0.5
Schistosoma mansoni	hypothetical protein	0.0468	0.1291	0.1246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1913	0.5895	0.5888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0399	0.1071	0.1057
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0207	0.0458	0.0443
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0207	0.0458	0.0458
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.2549	0.7921	0.7822
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0207	0.0458	0.0408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1894	0.5834	0.5828
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1726	0.5299	0.5292
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0207	0.0458	0.0443
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0207	0.0458	0.0429
Entamoeba histolytica	hypothetical protein	0.0606	0.1729	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1729	0.5308	0.53
Mycobacterium leprae	conserved hypothetical protein	0.0207	0.0458	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.7386	0.7382
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0458	0.0458
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3202	1	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0606	0.1729	0.1704
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0207	0.0458	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0606	0.1729	0.1686
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0207	0.0458	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2547	0.7913	0.791
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0207	0.0458	0.0429
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0207	0.0458	0.0429
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1074	0.3221	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0468	0.1291	0.1291
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1074	0.3221	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3202	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1074	0.3221	0.2895
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0207	0.0458	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0606	0.1729	0.1729
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2547	0.7913	0.791
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1074	0.3221	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0606	0.1729	0.1704
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1074	0.3221	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1074	0.3221	0.32
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1913	0.5895	0.5888
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1074	0.3221	0.2895
Plasmodium vivax	hypothetical protein	0.0207	0.0458	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0606	0.1729	0.1835
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0207	0.0458	0.0408
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3202	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0207	0.0458	0.0458
Loa Loa (eye worm)	phosphatidylinositol 3	0.0207	0.0458	0.0458
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0207	0.0458	0.0429
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0675	0.1949	0.2153
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3202	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.63	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.007	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	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: CHEMBL2002957

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1645001