TDR Targets

Basic information

Technical information

TDR Targets ID: 1621572
Name: tert-butyl (2S)-1-(phenylmethyl)-5-sulfanylid enepyrrolidine-2-carboxylate
MW: 291.408 | Formula: C16H21NO2S
H donors: 0 H acceptors: 1 LogP: 2.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@H]1CCC(=S)N1Cc1ccccc1)OC(C)(C)C
InChi: 1S/C16H21NO2S/c1-16(2,3)19-15(18)13-9-10-14(20)17(13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChiKey: YYJIVJFCPCPWEX-ZDUSSCGKSA-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

tert-butyl (2S)-1-(phenylmethyl)-5-thioxo-pyrrolidine-2-carboxylate
(2S)-1-(phenylmethyl)-5-thioxo-2-pyrrolidinecarboxylic acid tert-butyl ester
(2S)-1-(benzyl)-5-thioxo-pyrrolidine-2-carboxylic acid tert-butyl ester
tert-butyl (2S)-1-(phenylmethyl)-5-sulfanylidene-pyrrolidine-2-carboxylate
NSC687547
NCI60_031517

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 multilocularis	sodium:potassium dependent atpase beta subunit	0.093	0.1315	0.1315
Echinococcus multilocularis	sodium:potassium:calcium exchanger	0.0169	0.0166	0.0166
Mycobacterium tuberculosis	Probable ionic transporter integral membrane protein ChaA	0.0169	0.0166	0.5
Echinococcus multilocularis	Glutaredoxin protein 5	0.093	0.1315	0.1315
Echinococcus multilocularis	neuroglian	0.0127	0.0103	0.0103
Echinococcus multilocularis	protein kinase c epsilon type	0.0485	0.0643	0.0643
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.1641	0.2389	0.2389
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0981	0.1393	0.6315
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0101	0.0064	0.0064
Echinococcus granulosus	protein kinase c epsilon type	0.0485	0.0643	0.0643
Brugia malayi	hypothetical protein	0.0101	0.0064	0.0162
Echinococcus granulosus	protein kinase C gamma type	0.0485	0.0643	0.0643
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1414	0.2047	0.2047
Schistosoma mansoni	serine/threonine-protein kinase	0.0981	0.1393	0.1393
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0485	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0166	0.0166
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.094	0.1331	1
Schistosoma mansoni	tyrosine kinase	0.0068	0.0014	0.0014
Echinococcus multilocularis	Immunoglobulin	0.0101	0.0064	0.0064
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0981	0.1393	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0474	0.0627	0.2375
Trypanosoma cruzi	Protein kinase B	0.0981	0.1393	1
Loa Loa (eye worm)	hypothetical protein	0.2673	0.3947	0.3947
Echinococcus granulosus	serine threonine protein kinase nrc	0.094	0.1331	0.1331
Echinococcus multilocularis	serine threonine protein kinase	0.0485	0.0643	0.0643
Echinococcus granulosus	Immunoglobulin	0.0101	0.0064	0.0064
Onchocerca volvulus	Tyrosine kinase homolog	0.1533	0.2226	1
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Echinococcus multilocularis	nervana 2	0.093	0.1315	0.1315
Entamoeba histolytica	protein kinase 2, putative	0.094	0.1331	0.5995
Giardia lamblia	Kinase, AGC PKA	0.094	0.1331	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0485	0.0643	0.0643
Schistosoma mansoni	hypothetical protein	0.0169	0.0166	0.0166
Loa Loa (eye worm)	Na/Ca eXchangers family member	0.0169	0.0166	0.0166
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0485	0.0643	0.0643
Echinococcus granulosus	Protein kinase C brain isozyme	0.0485	0.0643	0.0643
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0981	0.1393	0.6315
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0485	0.0643	0.0643
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0101	0.0064	0.0064
Echinococcus multilocularis	sodium:potassium:calcium exchanger 6	0.0169	0.0166	0.0166
Brugia malayi	protein kinase C II.	0.0485	0.0643	0.163
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Trichomonas vaginalis	AGC family protein kinase	0.0485	0.0643	0.2456
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0101	0.0064	0.0162
Echinococcus multilocularis	nervana 2	0.093	0.1315	0.1315
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0485	0.0643	0.0643
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	serine/threonine kinase	0.0485	0.0643	0.0643
Entamoeba histolytica	protein kinase, putative	0.1414	0.2047	0.9681
Echinococcus multilocularis	rac serine:threonine kinase	0.0981	0.1393	0.1393
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0485	0.0643	0.0643
Treponema pallidum	hypothetical protein	0.0169	0.0166	0.5
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0166	0.0166
Echinococcus granulosus	NDR protein kinase	0.0485	0.0643	0.0643
Mycobacterium leprae	Probable ionic transporter integral membrane protein ChaA	0.0169	0.0166	0.5
Echinococcus granulosus	twitchin	0.0137	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Entamoeba histolytica	protein kinase, putative	0.1456	0.2109	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0485	0.0643	0.0643
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.094	0.1331	0.1331
Echinococcus multilocularis	Immunoglobulin	0.0101	0.0064	0.0064
Echinococcus granulosus	sodium:potassium:calcium exchanger	0.0169	0.0166	0.0166
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0485	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.016	0.0152	0.0152
Brugia malayi	Protein kinase domain containing protein	0.0485	0.0643	0.163
Onchocerca volvulus	Sodium\/potassium\/calcium exchanger	0.0169	0.0166	0.0746
Entamoeba histolytica	protein kinase, putative	0.0485	0.0643	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Echinococcus granulosus	defective proboscis extension response	0.0101	0.0064	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0526	0.0705	0.2775
Schistosoma mansoni	vesicular amine transporter	0.0101	0.0064	0.0064
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.1179	0.1691	0.7848
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1456	0.2109	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Brugia malayi	Protein kinase domain containing protein	0.0485	0.0643	0.163
Trichomonas vaginalis	AGC family protein kinase	0.1456	0.2109	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0166	0.0166
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.094	0.1331	0.1331
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0485	0.0643	0.0643
Brugia malayi	Protein kinase domain containing protein	0.1456	0.2109	0.5343
Brugia malayi	p70 ribosomal S6 kinase beta	0.1414	0.2047	0.5186
Schistosoma mansoni	potassium-dependent sodium-calcium exchanger 3 4	0.0169	0.0166	0.0166
Schistosoma mansoni	cell adhesion molecule	0.0134	0.0114	0.0114
Entamoeba histolytica	protein kinase, putative	0.1456	0.2109	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.0152	0.0152
Echinococcus granulosus	nervana 2	0.093	0.1315	0.1315
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0485	0.0643	0.0643
Trichomonas vaginalis	AGC family protein kinase	0.0485	0.0643	0.2456
Echinococcus granulosus	serine/threonine protein kinase	0.0981	0.1393	0.1393
Schistosoma mansoni	serine/threonine-protein kinase	0.0981	0.1393	0.1393
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.093	0.1315	0.1315
Echinococcus multilocularis	roundabout 2	0.016	0.0152	0.0152
Schistosoma mansoni	na/ca exchanger	0.0169	0.0166	0.0166
Echinococcus granulosus	Glutaredoxin protein 5	0.093	0.1315	0.1315
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	atypical protein kinase C	0.0485	0.0643	0.0643
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1456	0.2109	0.2109
Toxoplasma gondii	AGC kinase	0.1414	0.2047	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0485	0.0643	0.0643
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.094	0.1331	1
Echinococcus granulosus	sodium:potassium:calcium exchanger 6	0.0169	0.0166	0.0166
Echinococcus multilocularis	protein kinase c iota type	0.0485	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0485	0.0643	0.0643
Schistosoma mansoni	nephrin	0.0127	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0485	0.0643	0.0643
Schistosoma mansoni	potassium-dependent sodium-calcium exchanger 3 4	0.0169	0.0166	0.0166
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0069	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0114	0.0114
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0485	0.0643	0.0643
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0101	0.0064	0.0064
Echinococcus granulosus	neuroglian	0.0127	0.0103	0.0103
Trichomonas vaginalis	AGC family protein kinase	0.0485	0.0643	0.2456
Brugia malayi	Fibronectin type III domain containing protein	0.0101	0.0064	0.0162
Echinococcus granulosus	roundabout 2	0.016	0.0152	0.0152
Echinococcus granulosus	protein kinase c iota type	0.0485	0.0643	0.0643
Brugia malayi	K+-dependent Na+/Ca+ exchanger related-protein	0.0169	0.0166	0.0421
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0134	0.0114	0.0114
Onchocerca volvulus		0.1498	0.2173	0.9763
Brugia malayi	Hr1 repeat family protein	0.0485	0.0643	0.163
Echinococcus granulosus	nervana 2	0.093	0.1315	0.1315
Brugia malayi	Immunoglobulin I-set domain containing protein	0.1641	0.2389	0.6054
Brugia malayi	Na/Ca eXchangers family member (ncx-4)	0.0169	0.0166	0.0421
Brugia malayi	Sodium/calcium exchanger protein	0.2673	0.3947	1
Loa Loa (eye worm)	hypothetical protein	0.0485	0.0643	0.0643
Schistosoma mansoni	serine/threonine protein kinase	0.0485	0.0643	0.0643
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.1179	0.1691	0.7848

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.324	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.154	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.107	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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

ChEMBL: CHEMBL1965232

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 1621572