TDR Targets

Basic information

Technical information

TDR Targets ID: 412331
Name: methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2- en-1-yl]-hydroxymethyl]-4-ethyl-3-hydroxy-3-m ethyl-5-oxopyrrolidine-2-carbonyl]sulfanylpro panoate
MW: 399.502 | Formula: C19H29NO6S
H donors: 3 H acceptors: 5 LogP: 1.66 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1C(=O)N[C@]([C@@]1(C)O)(C(=O)SCCC(=O)OC)[C@H]([C@H]1CCCC=C1)O
InChi: 1S/C19H29NO6S/c1-4-13-16(23)20-19(18(13,2)25,15(22)12-8-6-5-7-9-12)17(24)27-11-10-14(21)26-3/h6,8,12-13,15,22,25H,4-5,7,9-11H2,1-3H3,(H,20,23)/t12-,13+,15+,18+,19+/m1/s1
InChiKey: GKILHCZWRBPHMH-MGYLJIMESA-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

methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanylpropanoate
3-[[[(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxymethyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-2-pyrrolidinyl]-oxomethyl]thio]propanoic acid methyl ester
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanylpropanoate
3-[[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-3-hydroxy-5-keto-3-methyl-prolyl]thio]propionic acid methyl ester
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxymethyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanylpropanoate
3-[[(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-4-ethyl-3-hydroxy-5-keto-3-methyl-pyrrolidine-2-carbonyl]thio]propionic acid methyl ester
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanylpropanoate

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
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0073	0.3864	0.3546
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.058	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0073	0.3864	0.3546
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	proteasome prosome macropain	0.0164	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0026	0.0675	0.0191
Echinococcus granulosus	tubulin subunit beta	0.0026	0.0675	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0024	0.058	0.0091
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0164	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0026	0.0675	0.0191
Echinococcus multilocularis	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Loa Loa (eye worm)	tubulin beta chain	0.0026	0.0675	0.0191
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0073	0.3864	0.3546
Echinococcus granulosus	tubulin beta 1 chain	0.0026	0.0675	0.0191
Mycobacterium ulcerans	proteasome PrcB	0.0164	1	1
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0073	0.3864	0.3546
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Brugia malayi	Proteasome subunit alpha type 7-1	0.0023	0.0494	0.0494
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0073	0.3864	0.3546
Brugia malayi	Proteasome A-type and B-type family protein	0.0023	0.0494	0.0494
Brugia malayi	proteasome subunit alpha type 3	0.0023	0.0494	0.0494
Trichomonas vaginalis	tubulin beta chain, putative	0.0026	0.0675	0.0191
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0026	0.0675	0.0191
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0164	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.058	0.0091
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Trichomonas vaginalis	tubulin, putative	0.0026	0.0675	0.0191
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0073	0.3864	0.3546
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0164	1	1
Brugia malayi	proteasome subunit beta type 2	0.0073	0.3864	0.3864
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0164	1	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0073	0.3864	0.3546
Loa Loa (eye worm)	BEN-1 protein	0.0026	0.0675	0.0191
Toxoplasma gondii	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	beta tubulin	0.0026	0.0675	0.0191
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Toxoplasma gondii	proteasome subunit beta type, putative	0.0164	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0164	1	1
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0164	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Giardia lamblia	Beta tubulin	0.0026	0.0675	0.0191
Trypanosoma brucei	beta tubulin	0.0026	0.0675	0.0191
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.058	0.0091
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0164	1	1
Brugia malayi	Proteasome A-type and B-type family protein	0.0023	0.0494	0.0494
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.058	0.0091
Toxoplasma gondii	beta-tubulin, putative	0.0026	0.0675	0.0191
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0164	1	1
Giardia lamblia	Beta tubulin	0.0026	0.0675	0.0191
Trypanosoma brucei	beta tubulin	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Loa Loa (eye worm)	tubulin beta-2A chain	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0073	0.3864	0.3546
Brugia malayi	beta-tubulin, identical	0.0026	0.0675	0.0675
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit beta type 1	0.0023	0.0494	0.0494
Giardia lamblia	Proteasome subunit beta type 2	0.0073	0.3864	0.3546
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Giardia lamblia	Beta tubulin	0.0026	0.0675	0.0191
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0164	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0164	1	1
Leishmania major	proteasome beta 2 subunit, putative	0.0073	0.3864	0.3546
Loa Loa (eye worm)	BEN-1 protein	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit alpha type 4	0.0023	0.0494	0.0494
Trypanosoma cruzi	20S proteasome subunit	0.0073	0.3864	0.3546
Entamoeba histolytica	tubulin family protein	0.0026	0.0675	0.0191
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0026	0.0675	0.0191
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0073	0.3864	0.3546
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Loa Loa (eye worm)	tubulin beta-1 chain	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Brugia malayi	Tubulin beta-1 chain	0.0026	0.0675	0.0675
Echinococcus granulosus	tubulin beta 4A class IVa	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit alpha type 1	0.0023	0.0494	0.0494
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.058	0.0091
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.058	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0023	0.0494	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0026	0.0675	0.0191
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.058	0.0091
Plasmodium falciparum	proteasome subunit beta type-5	0.0164	1	1
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0164	1	1
Trypanosoma brucei	beta tubulin	0.0026	0.0675	0.0191
Trypanosoma brucei	beta tubulin	0.0026	0.0675	0.0191
Plasmodium vivax	tubulin beta chain, putative	0.0026	0.0675	0.0191
Leishmania major	proteasome beta 5 subunit, putative	0.0164	1	1
Onchocerca volvulus	Notchless protein homolog	0.0023	0.0494	0.5
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0164	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit alpha type 2	0.0023	0.0494	0.0494
Brugia malayi	hypothetical protein	0.0024	0.058	0.058
Brugia malayi	Proteasome subunit alpha type 1	0.0023	0.0494	0.0494
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0073	0.3864	0.3546
Echinococcus multilocularis	beta tubulin	0.0026	0.0675	0.0191
Entamoeba histolytica	tubulin family protein	0.0026	0.0675	0.0191
Leishmania major	beta tubulin	0.0026	0.0675	0.0191
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0073	0.3864	0.3546
Plasmodium falciparum	tubulin beta chain	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit beta type 3	0.0023	0.0494	0.0494
Echinococcus multilocularis	tubulin beta 1 chain	0.0026	0.0675	0.0191
Brugia malayi	20S proteasome alpha5 subunit	0.0023	0.0494	0.0494
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0073	0.3864	0.3546
Loa Loa (eye worm)	tubulin beta-4 chain	0.0026	0.0675	0.0191
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0073	0.3864	0.3546
Brugia malayi	Proteasome A-type and B-type family protein	0.0023	0.0494	0.0494
Trichomonas vaginalis	tubulin alpha chain, putative	0.0026	0.0675	0.0191
Brugia malayi	proteasome subunit alpha type 6	0.0023	0.0494	0.0494
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.0675	0.0191
Leishmania major	hypothetical protein, conserved	0.0024	0.058	0.0091
Loa Loa (eye worm)	beta-tubulin	0.0026	0.0675	0.0191
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0026	0.0675	0.0191

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 50 nM	Inhibition of CT-L activity of rabbit muscle 20S proteasome	ChEMBL.	17243724
IC50 (ADMET)	= 8000 nM	Cytotoxicity against human RPMI 8226 cells	ChEMBL.	17243724
IC50 (ADMET)	= 8000 nM	Cytotoxicity against human RPMI 8226 cells	ChEMBL.	17243724

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17243724

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

PubChem: 16109826

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 412331