TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.838 | Formula: C31H55NO3S
H donors: 1 H acceptors: 2 LogP: 10.67 Rotable bonds: 25
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCCCCCCOCC(NC(=O)C)CC[S+](c1ccc(cc1)C)[O-]
InChi: 1S/C31H55NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35-27-30(32-29(3)33)24-26-36(34)31-22-20-28(2)21-23-31/h20-23,30H,4-19,24-27H2,1-3H3,(H,32,33)
InChiKey: DMWNPZHTTLREEX-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
Entamoeba histolytica	cysteine protease, putative	0.0293	0.0502	1
Loa Loa (eye worm)	cysteine protease	0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Onchocerca volvulus		0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0212	0.0055	0.1099
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0618	0.2284	0.2284
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0212	0.0055	0.0055
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0212	0.0055	0.0055
Onchocerca volvulus	Cathepsin F homolog	0.0293	0.0502	0.0502
Trypanosoma cruzi	cysteine peptidase, putative	0.0293	0.0502	0.0502
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0804	0.3308	0.3271
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.2021	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Trypanosoma cruzi	hypothetical protein, conserved	0.0212	0.0055	0.0055
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0212	0.0055	0.1099
Plasmodium vivax	vivapain-2	0.0293	0.0502	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0212	0.0055	0.1099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Leishmania major	cysteine peptidase A (CPA)	0.0293	0.0502	0.0449
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0212	0.0055	0.1099
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Onchocerca volvulus		0.0293	0.0502	0.0502
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0238	0.0198	0.0143
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0238	0.0198	0.394
Loa Loa (eye worm)	prolyl oligopeptidase	0.0212	0.0055	0.0055
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0293	0.0502	0.0502
Toxoplasma gondii	cathepsin CPL	0.0293	0.0502	0.0449
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Brugia malayi	cathepsin B-like cysteine proteinase	0.0618	0.2284	0.2284
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0804	0.3308	0.3308
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0238	0.0198	0.0198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0212	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0293	0.0502	0.0502
Onchocerca volvulus	Cathepsin L homolog	0.0293	0.0502	0.0502
Plasmodium vivax	vivapain-2	0.0293	0.0502	1
Trypanosoma cruzi	oligopeptidase b	0.0804	0.3308	0.3308
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0618	0.2284	0.2284
Trypanosoma cruzi	oligopeptidase b	0.0804	0.3308	0.3308
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Trypanosoma cruzi	cysteine peptidase, putative	0.0293	0.0502	0.0502
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Echinococcus granulosus	cathepsin b	0.0618	0.2284	0.2284
Schistosoma mansoni	cathepsin F (C01 family)	0.0293	0.0502	0.0502
Echinococcus granulosus	acylamino acid releasing enzyme	0.0212	0.0055	0.0055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Entamoeba histolytica	hypothetical protein, conserved	0.0212	0.0055	0.1099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Onchocerca volvulus		0.0293	0.0502	0.0502
Echinococcus granulosus	cathepsin b	0.0618	0.2284	0.2284
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0212	0.0055	0.0055
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0212	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0055	0.0055
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0212	0.0055	0.1099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0293	0.0502	0.0502
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.1809	0.8835	1
Toxoplasma gondii	cathepsin B	0.0238	0.0198	0.0143
Trichomonas vaginalis	conserved hypothetical protein	0.0212	0.0055	0.1099
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0293	0.0502	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Brugia malayi	Papain family cysteine protease containing protein	0.0293	0.0502	0.0502
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0238	0.0198	0.0143
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0804	0.3308	0.3308
Schistosoma mansoni	cathepsin F (C01 family)	0.0293	0.0502	0.0502
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0293	0.0502	0.0502
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Brugia malayi	prolyl oligopeptidase family protein	0.0212	0.0055	0.0055
Brugia malayi	prolyl oligopeptidase family protein	0.0212	0.0055	0.0055
Entamoeba histolytica	cysteine proteinase, putative	0.0293	0.0502	1
Echinococcus multilocularis	cathepsin b	0.0618	0.2284	0.2241
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0212	0.0055	0.0055
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0804	0.3308	0.5
Giardia lamblia	Cathepsin B precursor	0.0238	0.0198	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.2021	1	1
Echinococcus multilocularis	cathepsin b	0.0618	0.2284	0.2241
Giardia lamblia	Cathepsin B precursor	0.0238	0.0198	1
Onchocerca volvulus		0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma brucei	oligopeptidase b	0.0804	0.3308	0.3271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0212	0.0055	0.0055
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0618	0.2284	0.2284
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Loa Loa (eye worm)	hypothetical protein	0.2021	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0293	0.0502	1
Brugia malayi	prolyl oligopeptidase family protein	0.0212	0.0055	0.0055
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0293	0.0502	0.0502
Trypanosoma cruzi	cruzipain precursor, putative	0.0293	0.0502	0.0502
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0618	0.2284	0.2284
Echinococcus multilocularis	cysteine protease	0.0293	0.0502	0.0449
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Onchocerca volvulus		0.0293	0.0502	0.0502
Trypanosoma cruzi	prolyl endopeptidase	0.2021	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0293	0.0502	0.0502
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0212	0.0055	0.0055
Leishmania major	oligopeptidase b	0.0804	0.3308	0.3271
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Giardia lamblia	Cathepsin B precursor	0.0238	0.0198	1
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.2021	1	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0212	0.0055	0.0055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Onchocerca volvulus	Prolyl endopeptidase homolog	0.2021	1	1
Echinococcus granulosus	prolyl endopeptidase	0.2021	1	1
Trypanosoma brucei	prolyl endopeptidase	0.2021	1	1
Loa Loa (eye worm)	ctsf protein	0.0293	0.0502	0.0502
Schistosoma mansoni	memapsin-2 (A01 family)	0.0418	0.1186	0.1186
Brugia malayi	Cathepsin L-like precursor	0.0293	0.0502	0.0502
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Loa Loa (eye worm)	cathepsin B	0.0238	0.0198	0.0198
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Echinococcus multilocularis	cysteine protease	0.0293	0.0502	0.0449
Brugia malayi	prolyl oligopeptidase family protein	0.0212	0.0055	0.0055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Leishmania major	cathepsin L-like protease	0.0293	0.0502	0.0449
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0293	0.0502	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0293	0.0502	1
Echinococcus granulosus	cathepsin l1	0.0293	0.0502	0.0502
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0618	0.2284	0.2284
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0293	0.0502	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0293	0.0502	0.0449
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0804	0.3308	0.3271
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0212	0.0055	0.1099
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0804	0.3308	0.3271
Onchocerca volvulus		0.0293	0.0502	0.0502
Echinococcus multilocularis	prolyl endopeptidase	0.2021	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0212	0.0055	0.0055
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0293	0.0502	0.0449
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0293	0.0502	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0618	0.2284	0.2284
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0055	0.0055
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0804	0.3308	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0293	0.0502	0.0502
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0293	0.0502	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0293	0.0502	0.0449
Loa Loa (eye worm)	fibroinase	0.0293	0.0502	0.0502
Onchocerca volvulus		0.0293	0.0502	0.0502
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0293	0.0502	0.0449
Echinococcus multilocularis	cathepsin L cysteine protease	0.0293	0.0502	0.0449
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0212	0.0055	0.0055
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0212	0.0055	0.1099
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0293	0.0502	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0238	0.0198	0.0198
Toxoplasma gondii	prolyl endopeptidase	0.2021	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 200 uM	Compound was tested for the Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay; inactive	ChEMBL.	No reference
IC50 (binding)	> 200 uM	Compound was tested for the Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay; inactive	ChEMBL.	No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 43472