TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.512 | Formula: C22H26NO3S+
H donors: 0 H acceptors: 1 LogP: 3.83 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2SC(Cc2cc1OC)C(=O)CCc1cc[n+](cc1)CC1CC1
InChi: 1S/C22H26NO3S/c1-25-19-11-17-12-22(27-21(17)13-20(19)26-2)18(24)6-5-15-7-9-23(10-8-15)14-16-3-4-16/h7-11,13,16,22H,3-6,12,14H2,1-2H3/q+1
InChiKey: APLNAOFQRVXISP-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

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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 granulosus	carboxylesterase 5A	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
Loa Loa (eye worm)	hypothetical protein	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 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
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1374	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.1374	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1374	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1374	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.1374	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.1374	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.1374	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1374	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1374	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.1374	0.5	0.5
Brugia malayi	steroid hormone receptor	0.1374	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.1374	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1374	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1374	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1374	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1374	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1374	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.1374	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1374	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.1374	0.5	0.5
Onchocerca volvulus		0.1374	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1374	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1374	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1374	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1374	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.1374	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1374	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1374	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1374	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1374	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1374	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1374	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1374	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1374	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.1374	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1374	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.1374	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.1374	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.1374	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1374	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1374	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 110 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
IC50 (binding)	= 110 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
Ki (binding)	= -6.96	Binding affinity towards Acetylcholinesterase	ChEMBL.	15481986
Log Ki (binding)	= 6.96	Binding affinity towards Acetylcholinesterase	ChEMBL.	15481986

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: CHEMBL189517

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 329803