TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 173.253 | Formula: C8H13O2S+
H donors: 0 H acceptors: 1 LogP: 1.15 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=CCC[S+](C1)C
InChi: 1S/C8H13O2S/c1-10-8(9)7-4-3-5-11(2)6-7/h4H,3,5-6H2,1-2H3/q+1
InChiKey: RPAWRCUXEGWRMJ-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
Loa Loa (eye worm)	calpain family protein 1	0.0113	0.1719	0.1719
Brugia malayi	cathepsin L-like precursor	0.0053	0.0254	0.0254
Echinococcus granulosus	calpain A	0.0118	0.1844	0.1844
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Trypanosoma cruzi	cysteine protease, putative	0.0044	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Plasmodium vivax	vivapain-2	0.0073	0.0734	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0118	0.1845	0.1845
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0452	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0452	1	1
Toxoplasma gondii	cathepsin B	0.0156	0.2782	1
Leishmania major	cathepsin L-like protease	0.0118	0.1845	0.6631
Brugia malayi	calpain family protein 1	0.0113	0.1719	0.1719
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0734	0.0734
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0452	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.0734	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.0734	0.2559
Echinococcus granulosus	cathepsin L cysteine protease	0.0044	0.003	0.003
Echinococcus granulosus	cysteine protease	0.0044	0.003	0.003
Trypanosoma cruzi	major cysteine proteinase, putative	0.007	0.0661	0.0661
Echinococcus multilocularis	cathepsin b	0.0452	1	1
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0254	0.0254
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	0.2782	0.2782
Onchocerca volvulus	Cathepsin F homolog	0.0073	0.0734	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0073	0.0734	0.0734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.0254	0.0814
Entamoeba histolytica	cysteine protease, putative	0.0073	0.0734	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0734	0.0734
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Onchocerca volvulus		0.0073	0.0734	1
Onchocerca volvulus		0.0073	0.0734	1
Onchocerca volvulus		0.0073	0.0734	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0156	0.2782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.003	0.0108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.003	0.0108
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0118	0.1844	0.1844
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0044	0.003	0.003
Leishmania major	cysteine peptidase A (CPA)	0.0073	0.0734	0.2639
Leishmania major	cathepsin L-like protease	0.0073	0.0734	0.2639
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Loa Loa (eye worm)	cysteine protease	0.0073	0.0734	0.0734
Echinococcus granulosus	cathepsin L	0.0044	0.003	0.003
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0073	0.0734	0.0734
Onchocerca volvulus		0.0073	0.0734	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Plasmodium vivax	vivapain-2	0.0073	0.0734	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0044	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.01	0.1406	0.1406
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0044	0.003	0.003
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.1845	0.1845
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Echinococcus multilocularis	calpain family protein 1, d	0.0083	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0734	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0044	0.003	0.003
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.0734	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.1845	0.1845
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.003	0.003
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0452	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0073	0.0734	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Brugia malayi	calpain family protein 1	0.0113	0.1719	0.1719
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0073	0.0734	0.0734
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.0254	0.0254
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Echinococcus multilocularis	cathepsin L cysteine protease	0.0073	0.0734	0.0734
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Loa Loa (eye worm)	ctsf protein	0.0073	0.0734	0.0734
Loa Loa (eye worm)	hypothetical protein	0.007	0.0678	0.0678
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.0254	0.0814
Onchocerca volvulus		0.0073	0.0734	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0044	0.003	0.003
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0734	0.0734
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0073	0.0734	1
Giardia lamblia	Cathepsin B precursor	0.0156	0.2782	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0073	0.0734	0.0734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Onchocerca volvulus		0.0073	0.0734	1
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0254	0.0254
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0073	0.0734	0.0734
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0156	0.2782	0.2782
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Loa Loa (eye worm)	cathepsin B	0.0156	0.2782	0.2782
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0734	0.0734
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0118	0.1844	0.1844
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0254	0.0254
Plasmodium vivax	unspecified product	0.0044	0.003	0.0408
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Echinococcus multilocularis	cysteine protease	0.0073	0.0734	0.0734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0156	0.2782	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0254	0.0254
Loa Loa (eye worm)	fibroinase	0.0073	0.0734	0.0734
Leishmania major	cathepsin L-like protease	0.0118	0.1845	0.6631
Plasmodium vivax	vivapain-1	0.0044	0.003	0.0408
Echinococcus granulosus	cathepsin l1	0.0073	0.0734	0.0734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Leishmania major	cathepsin L-like protease	0.0073	0.0734	0.2639
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0113	0.1719	0.1719
Onchocerca volvulus		0.007	0.0678	0.8829
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0734	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0073	0.0734	0.0734
Echinococcus multilocularis	cathepsin b	0.0452	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0118	0.1844	0.1844
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0452	1	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0734	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0254	0.0254
Leishmania major	cathepsin L-like protease	0.0073	0.0734	0.2639
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0734	0.2559
Plasmodium vivax	vivapain-3	0.0044	0.003	0.0408
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.003	0.003
Loa Loa (eye worm)	calpain family protein 1	0.0083	0.0991	0.0991
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.4389	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Onchocerca volvulus		0.0073	0.0734	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0991	0.0991
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0073	0.0734	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0098	0.1365	0.1365
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1719	0.1719
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0452	1	1
Echinococcus granulosus	cathepsin b	0.0452	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0073	0.0734	0.0734
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.1845	0.1845
Echinococcus multilocularis	cathepsin L	0.0044	0.003	0.003
Echinococcus multilocularis	calpain A	0.0118	0.1844	0.1844
Echinococcus granulosus	cathepsin l1	0.0053	0.0254	0.0254
Echinococcus multilocularis	cysteine protease	0.0073	0.0734	0.0734
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0053	0.0254	0.0254
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0118	0.1844	0.1844
Giardia lamblia	Cathepsin B precursor	0.0156	0.2782	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0156	0.2782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.0734	0.2559
Leishmania major	cathepsin L-like protease	0.0073	0.0734	0.2639
Echinococcus granulosus	cathepsin b	0.0452	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0044	0.003	0.003
Leishmania major	cathepsin L-like protease	0.0073	0.0734	0.2639
Leishmania major	cathepsin L-like protease	0.0118	0.1845	0.6631
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0254	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0734	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.1845	0.6631
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0073	0.0734	0.0734
Giardia lamblia	Cathepsin B precursor	0.0156	0.2782	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	0 uM	Effective concentration of compound for the agonistic activity on guinea pig ileum; NT=Not tested	ChEMBL.	3385727
IC50 (functional)	0 uM	Compound was tested for the antagonistic activity on guinea pig ileum; NT=Not tested	ChEMBL.	3385727
IC50 (binding)	= 0.0014 uM	Inhibition of [3H]-oxotremorine-M binding to rat brain membrane Muscarinic acetylcholine receptor	ChEMBL.	3385727
IC50 (binding)	= 2.5 uM	Inhibition of [3H]-quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart	ChEMBL.	3385727
IC50 (binding)	= 2.6 uM	Inhibition of [3H]-pirenzepine binding to rat brain membrane Muscarinic acetylcholine receptor M1	ChEMBL.	3385727
IC50 (binding)	= 34 uM	Inhibition of [3H]-quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane	ChEMBL.	3385727
M-agonist index (functional)	= 3930	Muscarinic agonist index (Ki in [3H]-QNB / Ki in [3H]-OXO-M) of the compound was determined	ChEMBL.	3385727
Ratio (binding)	= 0.12	M-1 selectivity expressed as M-2/M-1 index of the compound (Ki in [3H]-QNB / Ki in [3H]-PZ) was determined	ChEMBL.	3385727

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

No external resources registered for this compound

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 33813