TDR Targets

Basic information

Technical information

TDR Targets ID: 236792
Name: (3-hydroxyphenyl)-trimethylazanium
MW: 152.214 | Formula: C9H14NO+
H donors: 1 H acceptors: 1 LogP: 1.48 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)[N+](C)(C)C
InChi: 1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1
InChiKey: CSKWZSUBRGLJBC-UHFFFAOYSA-O

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-hydroxyphenyl)-trimethyl-ammonium
(3-hydroxyphenyl)-trimethylammonium
(3-hydroxyphenyl)-trimethyl-azanium
3-hydroxyphenyltrimethylammonium
3-Hydroxy-N,N,N-trimethylbenzenaminium
Ammonium, (m-hydroxyphenyl)trimethyl-, hydroxide, inner salt
Benzenaminium, 3-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0831	0.1437
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5781	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0831	0.0831
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2492	0.4311
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0157	0.0272
Onchocerca volvulus		0.0028	0.0831	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5781	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0157	0.0272
Echinococcus multilocularis	neuroligin	0.0028	0.0831	0.1437
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0157	0.0272
Brugia malayi	hypothetical protein	0.0028	0.0831	0.0831
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.0157	0.0157
Brugia malayi	steroid hormone receptor	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0157	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0157	0.0272
Onchocerca volvulus		0.0028	0.0831	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.2492	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0157	0.0272
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.0157	0.0157
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.0157	0.0157
Brugia malayi	nuclear receptor NHR-88	0.0009	0.0157	0.0157
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0831	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.0157	0.0157
Brugia malayi	ecdysteroid receptor	0.0009	0.0157	0.0157
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0831	0.1437
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0157	0.0157
Brugia malayi	Carboxylesterase family protein	0.0164	0.5781	0.5781
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.2492	1
Loa Loa (eye worm)	carboxylesterase	0.0164	0.5781	0.5781
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0157	0.0272
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0831	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.5781	0.5781
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.0157	0.0157
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0831	0.1437
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0157	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Brugia malayi	Carboxylesterase family protein	0.0028	0.0831	0.0831
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.2492	0.4311
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.5781	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.0157	0.0157
Brugia malayi	Carboxylesterase family protein	0.0028	0.0831	0.0831
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0157	0.0272
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0157	0.0272
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0831	0.1437
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0157	0.0272
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.0157	0.0157
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5781	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.0157	0.0157
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0831	0.1437
Onchocerca volvulus		0.0028	0.0831	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0157	0.0272
Onchocerca volvulus		0.0028	0.0831	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0157	0.0157
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0831	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Brugia malayi	Carboxylesterase family protein	0.0028	0.0831	0.0831
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0157	0.0272
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2492	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0157	0.0272
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.0157	0.0157
Brugia malayi	nuclear hormone receptor	0.0009	0.0157	0.0157
Onchocerca volvulus		0.0028	0.0831	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.2492	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5781	0.5781
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.0157	0.0157
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0157	0.0272
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0157	0.0272
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0157	0.0272
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0157	0.0272
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0157	0.0157
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5781	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0157	0.0272
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0831	0.1437
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0157	0.0272
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0157	0.0272
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.5781	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2492	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0157	0.0272
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0831	0.1437
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0157	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0157	0.0272
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5781	0.5781
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0157	0.0157
Echinococcus granulosus	neuroligin	0.0028	0.0831	0.1437
Schistosoma mansoni	coup transcription factor	0.0009	0.0157	0.0272
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0831	0.1437
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0157	0.0272
Brugia malayi	Carboxylesterase family protein	0.0028	0.0831	0.0831
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2492	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0831	0.1437
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.5781	0.5781
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0157	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0157	0.0272
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.5781	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0831	0.1437
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0831	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0831	0.0831
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.0157	0.0157
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.2492	0.4311
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2492	0.4311
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0157	0.0272
Schistosoma mansoni	gliotactin	0.0028	0.0831	0.1437
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0831	0.1437
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0157	0.0272
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0157	0.0272

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.012	Inhibition of the compound was determined acetylcholinesterase(AChE) enzyme.	ChEMBL.	9435905
IC50 (binding)	= 0.000000973 M	Inhibitory activity against Acetylcholinesterase	ChEMBL.	8978837
IC50 (binding)	= 9.73 nM	Inhibitory activity against Acetylcholinesterase	ChEMBL.	8978837
Log IC50 (binding)	= 6.012	Inhibition of the compound was determined acetylcholinesterase(AChE) enzyme.	ChEMBL.	9435905

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

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ChEMBL: CHEMBL422459
PubChem: 15384

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 236792