TDR Targets

Basic information

Technical information

TDR Targets ID: 368541
Name: S-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylam ino]-7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amin o]heptyl] 2-methylpropanethioate
MW: 505.693 | Formula: C25H35N3O4S2
H donors: 2 H acceptors: 4 LogP: 5.79 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CC(C(=O)SCCCCC[C@@H](C(=O)Nc1scc(n1)c1ccccc1)NC(=O)OC(C)(C)C)C
InChi: 1S/C25H35N3O4S2/c1-17(2)22(30)33-15-11-7-10-14-19(27-24(31)32-25(3,4)5)21(29)28-23-26-20(16-34-23)18-12-8-6-9-13-18/h6,8-9,12-13,16-17,19H,7,10-11,14-15H2,1-5H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChiKey: GTQJISMUVHMVLN-IBGZPJMESA-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

S-[(6S)-6-(tert-butoxycarbonylamino)-7-oxo-7-[(4-phenylthiazol-2-yl)amino]heptyl] 2-methylpropanethioate
2-methylpropanethioic acid S-[(6S)-6-[[tert-butoxy(oxo)methyl]amino]-7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl] ester
2-methylpropanethioic acid S-[(6S)-6-(tert-butoxycarbonylamino)-7-keto-7-[(4-phenylthiazol-2-yl)amino]heptyl] ester
2-methylpropanethioic acid S-[(6S)-6-[(tert-butoxy-oxomethyl)amino]-7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl] ester

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
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0167	0.0219	0.0205
Toxoplasma gondii	cathepsin B	0.0502	0.3103	0.7523
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0193	0.0441	0.0427
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Onchocerca volvulus		0.0427	0.2455	0.5946
Plasmodium vivax	vivapain-1	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Brugia malayi	Papain family cysteine protease containing protein	0.0337	0.1679	0.1667
Giardia lamblia	Cathepsin B precursor	0.0502	0.3103	1
Loa Loa (eye worm)	hypothetical protein	0.0427	0.2455	0.2455
Trypanosoma cruzi	cysteine protease, putative	0.0337	0.1679	0.1667
Onchocerca volvulus	Cathepsin F homolog	0.062	0.4119	1
Brugia malayi	Cathepsin L-like precursor	0.0193	0.0441	0.0427
Trypanosoma cruzi	cysteine peptidase, putative	0.0193	0.0441	0.0427
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Brugia malayi	calpain family protein 1	0.016	0.0156	0.0142
Trypanosoma cruzi	cruzipain precursor, putative	0.062	0.4119	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Echinococcus multilocularis	calpain A	0.0167	0.0219	0.0205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Plasmodium vivax	unspecified product	0.0193	0.0441	0.1039
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1303	1	1
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Onchocerca volvulus		0.062	0.4119	1
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0441	0.0441
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.062	0.4119	0.4119
Plasmodium vivax	vivapain-2	0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Trypanosoma cruzi	cysteine peptidase, putative	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.062	0.4119	0.4111
Loa Loa (eye worm)	cathepsin B	0.0502	0.3103	0.3103
Onchocerca volvulus		0.062	0.4119	1
Echinococcus granulosus	cathepsin l1	0.0427	0.2455	0.2444
Brugia malayi	Cathepsin L-like precursor	0.0427	0.2455	0.2444
Schistosoma mansoni	cathepsin F (C01 family)	0.062	0.4119	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.062	0.4119	1
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Echinococcus granulosus	cysteine protease	0.0337	0.1679	0.1667
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.062	0.4119	0.4119
Schistosoma mansoni	cathepsin F (C01 family)	0.062	0.4119	0.4111
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0337	0.1679	0.1667
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase, putative	0.0337	0.1679	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1303	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1303	1	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0441	0.0441
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0167	0.0219	0.0205
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1303	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase, putative	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Loa Loa (eye worm)	hypothetical protein	0.062	0.4119	0.4119
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0427	0.2455	0.2444
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0441	0.0441
Echinococcus granulosus	cathepsin b	0.1303	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0337	0.1679	0.1667
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.062	0.4119	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Entamoeba histolytica	cysteine proteinase, putative	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0337	0.1679	0.4054
Giardia lamblia	Cathepsin B precursor	0.0502	0.3103	1
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Echinococcus granulosus	cathepsin b	0.1303	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Brugia malayi	calpain family protein 1	0.016	0.0156	0.0142
Echinococcus granulosus	cathepsin L	0.0337	0.1679	0.1667
Onchocerca volvulus		0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0502	0.3103	0.3093
Onchocerca volvulus		0.062	0.4119	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0502	0.3103	0.3093
Leishmania major	cysteine peptidase A (CPA)	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase 2	0.0337	0.1679	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Onchocerca volvulus	Cathepsin L homolog	0.062	0.4119	1
Trypanosoma cruzi	cysteine peptidase, putative	0.062	0.4119	0.4111
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Toxoplasma gondii	cathepsin CPL	0.062	0.4119	1
Onchocerca volvulus		0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0337	0.1679	0.1667
Plasmodium vivax	unspecified product	0.0337	0.1679	0.4054
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.062	0.4119	1
Loa Loa (eye worm)	ctsf protein	0.062	0.4119	0.4119
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.062	0.4119	0.4111
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Echinococcus multilocularis	cathepsin L cysteine protease	0.062	0.4119	0.4111
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase, putative	0.0427	0.2455	0.5946
Echinococcus granulosus	cathepsin l cysteine peptidase	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine protease, putative	0.062	0.4119	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0167	0.0219	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0427	0.2455	0.2455
Schistosoma mansoni	cathepsin F (C01 family)	0.0427	0.2455	0.2444
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine proteinase, putative	0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Loa Loa (eye worm)	fibroinase	0.062	0.4119	0.4119
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0502	0.3103	0.7523
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Plasmodium vivax	vivapain-2	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Entamoeba histolytica	cysteine proteinase, putative	0.0337	0.1679	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0427	0.2455	0.2444
Echinococcus granulosus	calpain A	0.0167	0.0219	0.0205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Onchocerca volvulus		0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0427	0.2455	0.5946
Schistosoma mansoni	cathepsin s	0.0193	0.0441	0.0427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.062	0.4119	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.062	0.4119	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0427	0.2455	0.2455
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0144	0.0014	0.0014
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0144	0.0014	0.0014
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0193	0.0441	0.0441
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0337	0.1679	0.1667
Echinococcus multilocularis	cathepsin b	0.1303	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0337	0.1679	0.1667
Echinococcus multilocularis	cathepsin L	0.0337	0.1679	0.1667
Loa Loa (eye worm)	hypothetical protein	0.1303	1	1
Plasmodium vivax	vivapain-3	0.0337	0.1679	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0502	0.3103	0.5834
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.016	0.0156	0.0142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0427	0.2455	0.5946
Onchocerca volvulus	Cathepsin L homolog	0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Echinococcus granulosus	cathepsin l1	0.062	0.4119	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0337	0.1679	0.4054
Echinococcus multilocularis	cysteine protease	0.062	0.4119	0.4111
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0337	0.1679	0.1667
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0167	0.0219	0.0205
Brugia malayi	cathepsin L-like precursor	0.0427	0.2455	0.2444
Brugia malayi	cathepsin F-like cysteine proteinase	0.0193	0.0441	0.0427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1303	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Leishmania major	cathepsin L-like protease	0.062	0.4119	1
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.062	0.4119	0.4111
Echinococcus multilocularis	cathepsin b	0.1303	1	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0014	0.0014
Brugia malayi	Papain family cysteine protease containing protein	0.062	0.4119	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.4119	1
Giardia lamblia	Cathepsin B precursor	0.0502	0.3103	1
Trypanosoma cruzi	cysteine peptidase, putative	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054
Echinococcus multilocularis	cysteine protease	0.062	0.4119	0.4111
Trypanosoma cruzi	cruzipain precursor, putative	0.0193	0.0441	0.0427
Trypanosoma cruzi	cysteine proteinase, putative	0.0337	0.1679	0.1667
Echinococcus granulosus	cathepsin L cysteine proteinase	0.062	0.4119	0.4111
Entamoeba histolytica	cysteine proteinase, putative	0.0337	0.1679	0.4054
Loa Loa (eye worm)	cysteine protease	0.062	0.4119	0.4119
Loa Loa (eye worm)	calpain family protein 1	0.016	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.016	0.0156	0.0156
Onchocerca volvulus		0.062	0.4119	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.062	0.4119	1
Brugia malayi	Cathepsin L-like precursor	0.0427	0.2455	0.2444
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.062	0.4119	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0144	0.0014	0.0014
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0337	0.1679	0.1667
Brugia malayi	Cathepsin L-like precursor	0.062	0.4119	0.4111
Trypanosoma cruzi	cysteine proteinase, putative	0.0337	0.1679	0.1667
Entamoeba histolytica	cysteine protease, putative	0.0337	0.1679	0.4054

Activities

No activities found for this compound.

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: 456433
PubChem: 11844735

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 368541