TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.558 | Formula: C22H32NO5S+
H donors: 0 H acceptors: 2 LogP: 3.21 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C[N+]1(C)CCC(CC1)CCC(=O)C1Cc2c(S1)cc(c(c2)OC)OC
InChi: 1S/C22H32NO5S/c1-23(14-22(25)28-4)9-7-15(8-10-23)5-6-17(24)21-12-16-11-18(26-2)19(27-3)13-20(16)29-21/h11,13,15,21H,5-10,12,14H2,1-4H3/q+1
InChiKey: NAOZAHRAUOKLTI-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 granulosus	acetylcholinesterase	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
Echinococcus multilocularis	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)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
Loa Loa (eye worm)	hypothetical protein	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 japonicum	Acetylcholinesterase 1 precursor, 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

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
Onchocerca volvulus	Cathepsin L homolog	0.0528	0.2047	1
Trypanosoma cruzi	cysteine protease, putative	0.03	0.079	0.079
Entamoeba histolytica	cysteine proteinase, putative	0.0528	0.2047	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Loa Loa (eye worm)	fibroinase	0.0528	0.2047	0.2047
Entamoeba histolytica	cysteine proteinase, putative	0.0372	0.119	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Echinococcus multilocularis	cathepsin b	0.1975	1	1
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1975	1	1
Plasmodium vivax	unspecified product	0.03	0.079	0.3858
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Entamoeba histolytica	cysteine protease, putative	0.0528	0.2047	1
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.079	0.079
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.03	0.079	0.079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Giardia lamblia	Cathepsin B precursor	0.071	0.3046	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.071	0.3046	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0528	0.2047	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.071	0.3046	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0528	0.2047	0.5572
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.071	0.3046	0.3046
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.071	0.3046	0.3046
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Schistosoma mansoni	cathepsin F (C01 family)	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Echinococcus multilocularis	cathepsin L cysteine protease	0.0528	0.2047	0.1365
Echinococcus multilocularis	cysteine protease	0.0528	0.2047	0.1365
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1975	1	1
Loa Loa (eye worm)	hypothetical protein	0.0372	0.119	0.119
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Onchocerca volvulus	Cathepsin F homolog	0.0528	0.2047	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0528	0.2047	0.1365
Trypanosoma cruzi	cysteine proteinase, putative	0.03	0.079	0.079
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trypanosoma brucei	cysteine peptidase C (CPC)	0.071	0.3046	1
Plasmodium vivax	vivapain-2	0.0528	0.2047	1
Loa Loa (eye worm)	ctsf protein	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trypanosoma cruzi	cysteine proteinase, putative	0.03	0.079	0.079
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0528	0.2047	1
Entamoeba histolytica	cysteine proteinase, putative	0.0528	0.2047	1
Echinococcus granulosus	cathepsin b	0.1975	1	1
Loa Loa (eye worm)	hypothetical protein	0.1975	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0528	0.2047	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Brugia malayi	Papain family cysteine protease containing protein	0.03	0.079	0.079
Giardia lamblia	Cathepsin B precursor	0.071	0.3046	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0528	0.2047	0.2047
Echinococcus multilocularis	cathepsin b	0.1975	1	1
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0528	0.2047	0.2047
Schistosoma mansoni	cathepsin F (C01 family)	0.0528	0.2047	0.2047
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1975	1	1
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Giardia lamblia	Cathepsin B precursor	0.071	0.3046	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0528	0.2047	0.2047
Echinococcus granulosus	cathepsin l1	0.0528	0.2047	0.1365
Plasmodium vivax	vivapain-3	0.03	0.079	0.3858
Onchocerca volvulus		0.0528	0.2047	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0372	0.119	0.119
Brugia malayi	Papain family cysteine protease containing protein	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Brugia malayi	Cathepsin L-like precursor	0.0372	0.119	0.119
Loa Loa (eye worm)	cysteine protease	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0528	0.2047	0.5572
Echinococcus multilocularis	cysteine protease	0.0528	0.2047	0.1365
Onchocerca volvulus		0.0528	0.2047	1
Brugia malayi	Papain family cysteine protease containing protein	0.03	0.079	0.079
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0528	0.2047	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0372	0.119	0.119
Onchocerca volvulus		0.0528	0.2047	1
Loa Loa (eye worm)	cathepsin B	0.071	0.3046	0.3046
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1975	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1975	1	1
Loa Loa (eye worm)	hypothetical protein	0.0528	0.2047	0.2047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.079	0.079
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0372	0.119	0.119
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Plasmodium vivax	vivapain-2	0.0528	0.2047	1
Onchocerca volvulus		0.0528	0.2047	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0528	0.2047	0.1365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0372	0.119	0.1773
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.079	0.079
Loa Loa (eye worm)	hypothetical protein	0.0372	0.119	0.119
Brugia malayi	Cathepsin L-like precursor	0.0372	0.119	0.119
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0528	0.2047	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0528	0.2047	0.1365
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.079	0.079
Toxoplasma gondii	cathepsin B	0.071	0.3046	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Schistosoma mansoni	cathepsin F (C01 family)	0.0372	0.119	0.119
Brugia malayi	Cathepsin L-like precursor	0.0528	0.2047	0.2047
Brugia malayi	cathepsin L-like precursor	0.0372	0.119	0.119
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Trypanosoma cruzi	cysteine peptidase, putative	0.0528	0.2047	0.2047
Trypanosoma cruzi	cysteine peptidase, putative	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0528	0.2047	0.5572
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Trypanosoma cruzi	cruzipain precursor, putative	0.0528	0.2047	0.2047
Onchocerca volvulus		0.0528	0.2047	1
Echinococcus granulosus	cathepsin l1	0.0372	0.119	0.0434
Onchocerca volvulus		0.0528	0.2047	1
Echinococcus granulosus	cathepsin b	0.1975	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0528	0.2047	0.5572
Plasmodium vivax	vivapain-1	0.03	0.079	0.3858
Echinococcus multilocularis	cathepsin L cysteine protease	0.0528	0.2047	0.1365
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0528	0.2047	0.2047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0372	0.119	0.1773
Onchocerca volvulus		0.0528	0.2047	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 54 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
IC50 (binding)	= 54 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
Ki (binding)	= -7.27	Binding affinity towards Acetylcholinesterase	ChEMBL.	15481986
Log Ki (binding)	= 7.27	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: CHEMBL188714

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 328727