TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 340.436 | Formula: C21H26NO3+
H donors: 0 H acceptors: 1 LogP: 3.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)c1ccccc1)C[N+](CC1OCCCO1)(C)C
InChi: 1S/C21H26NO3/c1-22(2,16-21-24-13-6-14-25-21)15-20(23)19-11-9-18(10-12-19)17-7-4-3-5-8-17/h3-5,7-12,21H,6,13-16H2,1-2H3/q+1
InChiKey: GXIMPLWXZHVDIN-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

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
Onchocerca volvulus		0.0149	0.0088	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0888	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0888	1	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0642	0.6702	0.8608
Brugia malayi	Protein kinase c protein 2	0.0746	0.8086	1
Schistosoma mansoni	serine/threonine protein kinase	0.0269	0.169	0.1655
Echinococcus multilocularis	serine threonine protein kinase	0.0785	0.8617	0.8611
Echinococcus multilocularis	protein kinase c epsilon type	0.0269	0.169	0.1655
Echinococcus multilocularis	protein kinase c iota type	0.0249	0.1426	0.1389
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Echinococcus granulosus	RNA directed DNA polymerase	0.062	0.6395	0.638
Toxoplasma gondii	AGC kinase	0.0146	0.0042	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.062	0.6395	0.638
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Loa Loa (eye worm)	hypothetical protein	0.062	0.6395	0.8212
Brugia malayi	protein kinase C II.	0.0269	0.169	0.2049
Entamoeba histolytica	protein kinase, putative	0.0146	0.0042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0088	0.0059
Entamoeba histolytica	protein kinase, putative	0.0146	0.0042	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Echinococcus granulosus	protein kinase c epsilon type	0.0269	0.169	0.1655
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Loa Loa (eye worm)	hypothetical protein	0.0295	0.2044	0.2588
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0088	0.0059
Echinococcus multilocularis	RNA directed DNA polymerase	0.062	0.6395	0.638
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0146	0.0042	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0785	0.8617	0.8611
Loa Loa (eye worm)	hypothetical protein	0.0252	0.1471	0.1847
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Schistosoma mansoni	atypical protein kinase C	0.0249	0.1426	0.1389
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0088	0.0059
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0269	0.169	0.213
Entamoeba histolytica	protein kinase, putative	0.0146	0.0042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0723	0.7779	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Echinococcus granulosus	protein kinase c iota type	0.0249	0.1426	0.1389
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0042	1
Schistosoma mansoni	serine/threonine protein kinase	0.0888	1	1
Entamoeba histolytica	protein kinase, putative	0.0146	0.0042	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20.08 uM	Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%	ChEMBL.	2033583
IC50 (binding)	= 20.08 uM	Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%	ChEMBL.	2033583
PD50 (functional)	uM kg-1	Ability to antagonize paraoxon-induced lethality in mice.(micromol/kg required to protect 50% of the mice for 24 h versus a LD99 dose of paraoxon); IA=Inactive	ChEMBL.	2033583
PD50 (functional)	0 uM kg-1	Ability to antagonize paraoxon-induced lethality in mice.(micromol/kg required to protect 50% of the mice for 24 h versus a LD99 dose of paraoxon); IA=Inactive	ChEMBL.	2033583

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: CHEMBL44034

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 59824