TDR Targets

Basic information

Technical information

TDR Targets ID: 107405
Name: methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1- oxo-3-phenylmethoxycarbonylsulfanylpropan-2-y l]amino]-5-oxo-2-(phenylmethoxycarbonylamino) pentanoate
MW: 603.641 | Formula: C28H33N3O10S
H donors: 3 H acceptors: 6 LogP: 2.63 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)CNC(=O)C(NC(=O)CCC(C(=O)OC)NC(=O)OCc1ccccc1)CSC(=O)OCc1ccccc1
InChi: 1S/C28H33N3O10S/c1-38-24(33)15-29-25(34)22(18-42-28(37)41-17-20-11-7-4-8-12-20)30-23(32)14-13-21(26(35)39-2)31-27(36)40-16-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3,(H,29,34)(H,30,32)(H,31,36)
InChiKey: BMYGMDMOZREPAX-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

methyl 2-(benzyloxycarbonylamino)-5-[[1-(benzyloxycarbonylsulfanylmethyl)-2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
2-(benzyloxycarbonylamino)-5-[[1-[(benzyloxycarbonylthio)methyl]-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid methyl ester
methyl 5-[[1-[(2-methoxy-2-oxo-ethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanyl-propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
2-(benzyloxycarbonylamino)-5-[[1-[(carbobenzoxythio)methyl]-2-keto-2-[(2-keto-2-methoxy-ethyl)amino]ethyl]amino]-5-keto-valeric acid methyl ester
methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(phenylmethoxycarbonylsulfanyl)propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
methyl 5-[[2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-1-(phenylmethoxycarbonylsulfanylmethyl)ethyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
5-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxo-1-[[[oxo-(phenylmethoxy)methyl]thio]methyl]ethyl]amino]-5-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]pentanoic acid methyl ester
2-(benzyloxycarbonylamino)-5-[[1-[(benzyloxycarbonylthio)methyl]-2-keto-2-[(2-keto-2-methoxy-ethyl)amino]ethyl]amino]-5-keto-valeric acid methyl ester
methyl 5-[[1-[(2-methoxy-2-oxo-ethyl)amino]-1-oxo-3-(phenylmethoxycarbonylsulfanyl)propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

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	dihydrofolate reductase	0.0048	0.0445	0.0649
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0061	0.0047
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0061	0.0009
Brugia malayi	thymidylate synthase	0.0119	0.1355	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0061	0.0047
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0167	0.1982	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0061	0.0009
Leishmania major	thymidine kinase, putative	0.0533	0.6713	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0167	0.1982	0.2895
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Echinococcus multilocularis	lamin dm0	0.0026	0.0157	0.0103
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0061	0.0006
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Trichomonas vaginalis	thymidine kinase, putative	0.0533	0.6713	1
Echinococcus multilocularis	transfer RNA-Ile	0.0483	0.6068	0.6046
Echinococcus granulosus	lamin	0.0026	0.0157	0.017
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0061	0.0009
Giardia lamblia	Deoxynucleoside kinase	0.0385	0.4797	0.7123
Brugia malayi	dihydrofolate reductase family protein	0.0048	0.0445	0.3285
Brugia malayi	hypothetical protein	0.0057	0.055	0.4056
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0061	0.0047
Echinococcus granulosus	thymidine kinase	0.0483	0.6068	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0061	0.0009
Mycobacterium tuberculosis	Hypothetical protein	0.0057	0.055	0.3805
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0151	0.1114
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0061	0.001
Schistosoma mansoni	lamin	0.0026	0.0157	0.017
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0061	0.0047
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0061	0.0009
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0061	0.001
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0157	0.116
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0119	0.1355	0.2163
Echinococcus granulosus	thymidine kinase	0.0483	0.6068	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0157	0.116
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0157	0.116
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0157	0.116
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0048	0.0445	0.3002
Entamoeba histolytica	thymidine kinase, putative	0.0533	0.6713	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0061	0.0449
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Echinococcus granulosus	thymidylate synthase	0.0119	0.1355	0.2163
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Schistosoma mansoni	thymidine kinase	0.0483	0.6068	1
Loa Loa (eye worm)	thymidylate synthase	0.0119	0.1355	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Echinococcus granulosus	lamin dm0	0.0026	0.0157	0.017
Schistosoma mansoni	lamin	0.0026	0.0157	0.017
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0057	0.055	0.0743
Trypanosoma brucei	unspecified product	0.0019	0.0061	0.0009
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0061	0.0009
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0157	0.017
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Trypanosoma cruzi	thymidine kinase, putative	0.0533	0.6713	1
Trichomonas vaginalis	thymidine kinase, putative	0.0533	0.6713	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Trypanosoma cruzi	thymidine kinase, putative	0.0533	0.6713	1
Brugia malayi	intermediate filament protein	0.0026	0.0157	0.116
Brugia malayi	Dihydrofolate reductase	0.0048	0.0445	0.3285
Chlamydia trachomatis	dihydrofolate reductase	0.0048	0.0445	0.5
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0167	0.1982	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0061	0.0449
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0055	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0061	0.0009
Echinococcus multilocularis	thymidine kinase	0.0483	0.6068	0.6046
Trypanosoma brucei	thymidine kinase	0.0533	0.6713	1
Schistosoma mansoni	dihydrofolate reductase	0.0048	0.0445	0.0649
Echinococcus multilocularis	dihydrofolate reductase	0.0048	0.0445	0.0393
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0061	0.001
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0061	0.001
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0061	0.0449
Echinococcus multilocularis	thymidine kinase	0.0483	0.6068	0.6046
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0055	0.0404
Loa Loa (eye worm)	dihydrofolate reductase	0.0048	0.0445	0.3285
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0483	0.6068	1
Echinococcus multilocularis	thymidylate synthase	0.0119	0.1355	0.1308
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0119	0.1355	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.055	0.0743
Echinococcus granulosus	dna polymerase eta	0.0019	0.0061	0.001
Echinococcus multilocularis	lamin	0.0026	0.0157	0.0103
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0167	0.1982	0.2895
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0061	0.0009
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0061	0.0009
Echinococcus multilocularis	musashi	0.0026	0.0157	0.0103
Mycobacterium ulcerans	thymidylate synthase	0.0119	0.1355	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0061	0.0009
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0167	0.1982	0.2895
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0055	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0061	0.0009
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0061	0.0009
Onchocerca volvulus		0.0119	0.1355	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0055	0.0404
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0119	0.1355	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0061	0.0449
Giardia lamblia	Thymidine kinase	0.0533	0.6713	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0061	0.0006
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0061	0.0006
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0061	0.001
Trichomonas vaginalis	thymidine kinase, putative	0.0533	0.6713	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0048	0.0445	0.3002
Echinococcus granulosus	intermediate filament protein	0.0026	0.0157	0.017
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0167	0.1982	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0061	0.0009

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 17 uM	Evaluated for antiparasitic activity against brucei trypomastigotes	ChEMBL.	10821719
ED50 (functional)	= 17 uM	Evaluated for antiparasitic activity against brucei trypomastigotes	ChEMBL.	10821719
ID50 (functional)	= 1.26 uM	Tested for cytotoxicty in human K562 cells	ChEMBL.	10821719
ID50 (functional)	= 1.26 uM	Tested for cytotoxicty in human K562 cells	ChEMBL.	10821719
Inhibition (functional)	%	Compound is evaluated for antiparasitic activity against Leishmania donovani;T/100, toxic to macrophages/100% inhibition of parasites	ChEMBL.	10821719
Inhibition (functional)	%	Compound is evaluated for antiparasitic activity against Trypanosoma cruzi;T/100, toxic to macrophages/100% inhibition of parasites	ChEMBL.	10821719
Inhibition (functional)	0 %	Compound is evaluated for antiparasitic activity against Leishmania donovani;T/100, toxic to macrophages/100% inhibition of parasites	ChEMBL.	10821719
Inhibition (functional)	0 %	Compound is evaluated for antiparasitic activity against Trypanosoma cruzi;T/100, toxic to macrophages/100% inhibition of parasites	ChEMBL.	10821719

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: CHEMBL67085
PubChem: 10769936

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 107405