TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.415 | Formula: C14H24N2O6S
H donors: 5 H acceptors: 5 LogP: -0.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(COc1ccccc1)CNCCNS(=O)(=O)C.O/C=C/O
InChi: 1S/C12H20N2O4S.C2H4O2/c1-19(16,17)14-8-7-13-9-11(15)10-18-12-5-3-2-4-6-12;3-1-2-4/h2-6,11,13-15H,7-10H2,1H3;1-4H/b;2-1+
InChiKey: HVGFPYRWVWUGEC-WLHGVMLRSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Echinococcus multilocularis	cathepsin L cysteine protease	0.0425	0.2028	0.2008
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.033	0.0936	0.4544
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Brugia malayi	Cathepsin L-like precursor	0.029	0.0472	0.0447
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Echinococcus granulosus	cathepsin l1	0.0425	0.2028	0.2008
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0516	0.3074	0.6304
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0425	0.2028	0.2008
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0425	0.2028	0.1633
Entamoeba histolytica	cysteine proteinase, putative	0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Echinococcus multilocularis	cysteine protease	0.0425	0.2028	0.2008
Schistosoma mansoni	cathepsin F (C01 family)	0.029	0.0472	0.0447
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0425	0.2028	0.2008
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.033	0.0936	0.4544
Leishmania major	cathepsin L-like protease	0.0672	0.4861	1
Leishmania major	cathepsin L-like protease	0.0672	0.4861	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0425	0.2028	0.6599
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.033	0.0936	0.4544
Brugia malayi	Cathepsin L-like precursor	0.029	0.0472	0.0447
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1119	1	1
Echinococcus granulosus	cathepsin l1	0.029	0.0472	0.0447
Echinococcus multilocularis	cathepsin L cysteine protease	0.0425	0.2028	0.2008
Echinococcus granulosus	cathepsin b	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0536	0.3304	0.3287
Onchocerca volvulus	Cathepsin L homolog	0.0425	0.2028	1
Giardia lamblia	Cathepsin B precursor	0.0516	0.3074	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0425	0.2028	0.6599
Onchocerca volvulus		0.0425	0.2028	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1119	1	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0362	0.1302	0.1279
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0251	0.0026	0.0084
Schistosoma mansoni	cathepsin F (C01 family)	0.0425	0.2028	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0425	0.2028	1
Plasmodium vivax	vivapain-2	0.0425	0.2028	1
Onchocerca volvulus		0.0425	0.2028	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.033	0.0936	0.0912
Onchocerca volvulus		0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0516	0.3074	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0425	0.2028	0.2008
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.033	0.0936	0.4544
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Giardia lamblia	Cathepsin B precursor	0.0516	0.3074	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0425	0.2028	0.2008
Loa Loa (eye worm)	fibroinase	0.0425	0.2028	0.1633
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Echinococcus granulosus	cathepsin b	0.1119	1	1
Loa Loa (eye worm)	hypothetical protein	0.0425	0.2028	0.1633
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Entamoeba histolytica	cysteine proteinase, putative	0.029	0.0472	0.2228
Toxoplasma gondii	cathepsin CPL	0.0425	0.2028	0.511
Echinococcus multilocularis	cathepsin b	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0425	0.2028	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Entamoeba histolytica	cysteine protease, putative	0.0425	0.2028	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0516	0.3074	0.3056
Brugia malayi	Cathepsin L-like cysteine proteinase	0.029	0.0472	0.0447
Onchocerca volvulus		0.0425	0.2028	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0425	0.2028	0.2008
Toxoplasma gondii	cathepsin B	0.0516	0.3074	1
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1119	1	1
Brugia malayi	cathepsin L-like precursor	0.029	0.0472	0.0447
Plasmodium vivax	vivapain-2	0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trypanosoma cruzi	cysteine peptidase, putative	0.0672	0.4861	0.4847
Onchocerca volvulus		0.0425	0.2028	1
Loa Loa (eye worm)	hypothetical protein	0.1119	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0425	0.2028	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0516	0.3074	0.3056
Loa Loa (eye worm)	ctsf protein	0.0425	0.2028	0.1633
Onchocerca volvulus	Cathepsin L homolog	0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.029	0.0472	0.1536
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0425	0.2028	0.2008
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Trypanosoma cruzi	cysteine peptidase, putative	0.0672	0.4861	0.4847
Leishmania major	cathepsin L-like protease	0.0672	0.4861	1
Giardia lamblia	Cathepsin B precursor	0.0516	0.3074	1
Loa Loa (eye worm)	cysteine protease	0.0425	0.2028	0.1633
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0251	0.0026	0.0084
Echinococcus multilocularis	cathepsin b	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1119	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0425	0.2028	0.2008
Onchocerca volvulus		0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0425	0.2028	0.6599
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0425	0.2028	0.1633
Brugia malayi	Cathepsin L-like precursor	0.0425	0.2028	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Onchocerca volvulus		0.0425	0.2028	1
Echinococcus multilocularis	cysteine protease	0.0425	0.2028	0.2008
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0672	0.4861	0.4847
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0516	0.3074	0.3691
Trypanosoma cruzi	cruzipain precursor, putative	0.0672	0.4861	0.4847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Onchocerca volvulus	Cathepsin F homolog	0.0425	0.2028	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0425	0.2028	0.6599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1
Loa Loa (eye worm)	cathepsin B	0.0516	0.3074	0.273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.029	0.0472	0.1536
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0672	0.4861	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 39 ug kg-1	In vivo beta adrenergic receptor blocking potency was determined by inhibition of tachycardia produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420
Inhibition (functional)	= 0 %	In vivo beta adrenergic receptor blocking potency was determined by inhibition of depressor response produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420

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: 131159

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 29985