TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.56 | Formula: C23H30N2O5S
H donors: 0 H acceptors: 3 LogP: 2.83 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)OC)OC)Cc1ccccc1
InChi: 1S/C23H30N2O5S/c1-4-24(17-18-8-6-5-7-9-18)23(26)19-12-14-25(15-13-19)31(27,28)20-10-11-21(29-2)22(16-20)30-3/h5-11,16,19H,4,12-15,17H2,1-3H3
InChiKey: NOBRUDKIZKWPKO-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	cholinergic receptor, muscarinic 5	Starlite/ChEMBL	References

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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0124	0.1905	1
Echinococcus multilocularis	cysteine protease	0.0124	0.1905	0.1905
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0103	0.121	0.357
Onchocerca volvulus		0.0124	0.1905	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0103	0.121	0.121
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0103	0.121	0.121
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1905	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0124	0.1905	0.178
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0103	0.121	0.6352
Echinococcus granulosus	cathepsin l1	0.0124	0.1905	0.1905
Leishmania major	eukaryotic initiation factor 4a, putative	0.0103	0.121	0.6038
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0103	0.121	0.121
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0103	0.121	0.121
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1905	0.178
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0124	0.1905	0.178
Toxoplasma gondii	cathepsin CPL	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Onchocerca volvulus		0.0124	0.1905	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0124	0.1905	1
Echinococcus multilocularis	cathepsin b	0.017	0.3389	0.3389
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0124	0.1905	0.1905
Onchocerca volvulus		0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.017	0.3389	0.3389
Onchocerca volvulus		0.0124	0.1905	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0103	0.121	0.6352
Brugia malayi	Cathepsin L-like precursor	0.0085	0.0606	0.1788
Brugia malayi	Papain family cysteine protease containing protein	0.0124	0.1905	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.121	0.6352
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0103	0.121	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Echinococcus multilocularis	cysteine protease	0.0124	0.1905	0.1905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Brugia malayi	Cathepsin L-like precursor	0.0085	0.0606	0.1788
Schistosoma mansoni	hypothetical protein	0.0205	0.453	0.453
Entamoeba histolytica	cysteine proteinase, putative	0.0085	0.0606	0.3182
Schistosoma mansoni	hypothetical protein	0.0372	1	1
Brugia malayi	RNA, U transporter 1	0.0099	0.1073	0.3165
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0372	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Echinococcus multilocularis	snurportin 1	0.0372	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0085	0.0606	0.1788
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0103	0.121	0.121
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.017	0.3389	0.3389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.1905	1
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Loa Loa (eye worm)	fibroinase	0.0124	0.1905	0.178
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1905	0.562
Plasmodium vivax	RNA helicase-1, putative	0.0103	0.121	0.6352
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0606	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0606	0.0462
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0103	0.121	0.6352
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.1905	0.1905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0103	0.121	0.357
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1905	0.562
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0103	0.121	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.017	0.3389	0.3389
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.121	0.6352
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.1905	0.1905
Schistosoma mansoni	cathepsin F (C01 family)	0.0085	0.0606	0.0606
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Loa Loa (eye worm)	cysteine protease	0.0124	0.1905	0.178
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1905	0.562
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0124	0.1905	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.017	0.3389	0.3389
Treponema pallidum	ATP-dependent RNA helicase	0.0103	0.121	0.5
Onchocerca volvulus		0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0071	0.0151	0.0794
Plasmodium vivax	vivapain-2	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Onchocerca volvulus		0.0124	0.1905	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0071	0.0151	0.0794
Loa Loa (eye worm)	hypothetical protein	0.017	0.3389	0.3288
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0085	0.0606	0.1788
Entamoeba histolytica	cysteine protease, putative	0.0124	0.1905	1
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.1905	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0071	0.0151	0.0151
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Brugia malayi	eukaryotic initiation factor 4A	0.0103	0.121	0.357
Echinococcus granulosus	cathepsin b	0.017	0.3389	0.3389
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0071	0.0151	0.0446
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0103	0.121	0.6038
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.1905	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.1905	0.1905
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0103	0.121	0.465
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0103	0.121	0.121
Brugia malayi	cathepsin B-like cysteine proteinase	0.017	0.3389	1
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Echinococcus multilocularis	cathepsin b	0.017	0.3389	0.3389
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1905	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.121	0.6352
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.017	0.3389	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Schistosoma mansoni	hypothetical protein	0.0205	0.453	0.453
Echinococcus multilocularis	geminin	0.0205	0.453	0.453
Brugia malayi	cathepsin L-like precursor	0.0085	0.0606	0.1788
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.1905	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.121	0.1075
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0124	0.1905	0.1905
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.1905	1
Echinococcus granulosus	cathepsin l1	0.0085	0.0606	0.0606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0103	0.121	0.6038
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1905	0.562
Leishmania major	cathepsin L-like protease	0.0124	0.1905	1
Echinococcus granulosus	geminin	0.0205	0.453	0.453
Loa Loa (eye worm)	ctsf protein	0.0124	0.1905	0.178
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1905	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0606	0.0462
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Onchocerca volvulus		0.0124	0.1905	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.1905	0.1905
Leishmania major	cysteine peptidase A (CPA)	0.0124	0.1905	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0124	0.1905	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.0606	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.1905	0.1905
Echinococcus granulosus	cathepsin b	0.017	0.3389	0.3389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1905	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.1905	0.1905
Plasmodium vivax	vivapain-2	0.0124	0.1905	1
Onchocerca volvulus	Cathepsin F homolog	0.0124	0.1905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.0606	0.3182

Activities

Activity type	Activity value	Assay description	Source	Reference
%max (functional)	= 57 %	Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay relative to acetylcholine	ChEMBL.	25147929
EC50 (functional)	> 5	Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay	ChEMBL.	25147929
EC50 (functional)	> 10 uM	Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay	ChEMBL.	25147929

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: CHEMBL3329719

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 927466