TDR Targets

Basic information

Technical information

TDR Targets ID: 375518
Name: methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-metho xy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]but anoate
MW: 316.39 | Formula: C16H28O6
H donors: 0 H acceptors: 2 LogP: 2.66 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C[C@H]1OO[C@@](C[C@H]1CC)(C)C[C@H](C(=O)OC)CC
InChi: 1S/C16H28O6/c1-6-11-9-16(3,10-12(7-2)15(18)20-5)22-21-13(11)8-14(17)19-4/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1
InChiKey: ZKVNIUHEFZTQHO-BRXULGCHSA-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 (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxo-ethyl)-3-methyl-dioxan-3-yl]methyl]butanoate
(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyl-3-dioxanyl]methyl]butanoic acid methyl ester
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxo-ethyl)-3-methyl-1,2-dioxan-3-yl]methyl]butanoate
(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-keto-2-methoxy-ethyl)-3-methyl-dioxan-3-yl]methyl]butyric acid methyl 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
Loa Loa (eye worm)	Notch2	0.0595042	0.0769829	0.0182551
Brugia malayi	Trypsin family protein	0.0652954	0.100899	0.100899
Toxoplasma gondii	PAN domain-containing protein	0.225991	0.764521	1
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	notch protein	0.0595042	0.0769829	0.0182551
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.120921	0.330615	0.5
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.115518	0.308302	0.264292
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.213452	0.712739	0.688781
Loa Loa (eye worm)	hypothetical protein	0.115518	0.308302	0.264292
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.283011	1	1
Brugia malayi	Trypsin family protein	0.0652954	0.100899	0.100899
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	hypothetical protein	0.0652954	0.100899	0.0436926
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Echinococcus multilocularis	Tolloid protein 1	0.115518	0.308302	0.363848
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0652954	0.100899	0.0376179
Schistosoma mansoni	hypothetical protein	0.0652954	0.100899	0.0259105
Echinococcus multilocularis	fibrillin 1	0.115518	0.308302	0.363848
Onchocerca volvulus		0.0652954	0.100899	0.0436926
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Brugia malayi	Calcium binding EGF domain containing protein	0.115518	0.308302	0.308302
Echinococcus multilocularis	thymidylate synthase	0.0858955	0.185971	0.171431
Onchocerca volvulus	Neurogenic locus notch homolog	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.115518	0.308302	0.250612
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0652954	0.100899	0.0376179
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.115518	0.308302	0.264292
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Onchocerca volvulus		0.0652954	0.100899	0.0436926
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Onchocerca volvulus		0.0595042	0.0769829	0.0182551
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0652954	0.100899	0.0376179
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0652954	0.100899	0.0259105
Trichomonas vaginalis	conserved hypothetical protein	0.0408629	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.173379	0.547253	1
Brugia malayi	Trypsin family protein	0.0652954	0.100899	0.100899
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0652954	0.100899	0.0376179
Brugia malayi	Fibulin-1 precursor	0.115518	0.308302	0.308302
Onchocerca volvulus		0.0652954	0.100899	0.0436926
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Echinococcus granulosus	glycoprotein Antigen 5	0.213452	0.712739	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Mycobacterium ulcerans	thymidylate synthase	0.0858955	0.185971	1
Onchocerca volvulus		0.283011	1	1
Brugia malayi	Trypsin-like protease protein 5	0.0652954	0.100899	0.100899
Echinococcus multilocularis	laminin	0.115518	0.308302	0.363848
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0858955	0.185971	0.118078
Leishmania major	hypothetical protein, conserved	0.173379	0.547253	1
Toxoplasma gondii	PAN domain-containing protein	0.225991	0.764521	1
Loa Loa (eye worm)	hypothetical protein	0.115518	0.308302	0.264292
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0858955	0.185971	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Echinococcus multilocularis	transmembrane protease serine 3	0.0652954	0.100899	0.0376179
Onchocerca volvulus		0.217716	0.73035	0.713193
Echinococcus granulosus	tissue type plasminogen activator	0.173379	0.547253	0.739703
Onchocerca volvulus		0.0595042	0.0769829	0.0182551
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Brugia malayi	Delta serrate ligand family protein	0.0595042	0.0769829	0.0769829
Echinococcus multilocularis	glycoprotein Antigen 5	0.213452	0.712739	1
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Onchocerca volvulus	Arrow homolog	0.115518	0.308302	0.264292
Onchocerca volvulus		0.0595042	0.0769829	0.0182551
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.115518	0.308302	0.308302
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Onchocerca volvulus		0.173379	0.547253	0.518447
Schistosoma mansoni	hypothetical protein	0.173379	0.547253	0.509493
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0595042	0.0769829	0.0769829
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Onchocerca volvulus		0.0652954	0.100899	0.0436926
Onchocerca volvulus		0.0858955	0.185971	0.134178
Loa Loa (eye worm)	hypothetical protein	0.0652954	0.100899	0.0436926
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	Calcium binding EGF domain containing protein	0.0595042	0.0769829	0.0769829
Toxoplasma gondii	calcium binding egf domain-containing protein	0.115518	0.308302	0.352606
Loa Loa (eye worm)	trypsin family protein	0.0652954	0.100899	0.0436926
Brugia malayi	hypothetical protein	0.0652954	0.100899	0.100899
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Brugia malayi	Kringle domain containing protein	0.173379	0.547253	0.547253
Brugia malayi	Muscle positioning protein 4	0.0595042	0.0769829	0.0769829
Brugia malayi	Trypsin family protein	0.283011	1	1
Onchocerca volvulus	Putative cubilin	0.0595042	0.0769829	0.0182551
Toxoplasma gondii	kringle domain-containing protein	0.173379	0.547253	0.691688
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.115518	0.308302	0.264292
Loa Loa (eye worm)	hypothetical protein	0.115518	0.308302	0.264292
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Onchocerca volvulus		0.0595042	0.0769829	0.0182551
Toxoplasma gondii	EGF family domain-containing protein	0.0595042	0.0769829	0.0243551
Brugia malayi	EGF-like domain containing protein	0.0595042	0.0769829	0.0769829
Onchocerca volvulus	Slit protein homolog	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.120921	0.330615	0.604135
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Echinococcus granulosus	Tolloid protein 1	0.115518	0.308302	0.363848
Loa Loa (eye worm)	hypothetical protein	0.173379	0.547253	0.518447
Brugia malayi	Cadherin domain containing protein	0.0595042	0.0769829	0.0769829
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.120921	0.330615	0.38427
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0652954	0.100899	0.100899
Brugia malayi	Cadherin domain containing protein	0.0595042	0.0769829	0.0769829
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Echinococcus multilocularis	Mastin	0.213452	0.712739	1
Loa Loa (eye worm)	hypothetical protein	0.283011	1	1
Loa Loa (eye worm)	hypothetical protein	0.0652954	0.100899	0.0436926
Schistosoma mansoni	hypothetical protein	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.115518	0.308302	0.264292
Loa Loa (eye worm)	thymidylate synthase	0.0858955	0.185971	0.134178
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.173379	0.547253	1
Echinococcus multilocularis	tissue type plasminogen activator	0.173379	0.547253	0.739703
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Loa Loa (eye worm)	hypothetical protein	0.0652954	0.100899	0.0436926
Plasmodium falciparum	cysteine repeat modular protein 1	0.173379	0.547253	1
Echinococcus multilocularis	enteropeptidase	0.213452	0.712739	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0652954	0.100899	0.0259105
Brugia malayi	Calcium binding EGF domain containing protein	0.0595042	0.0769829	0.0769829
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0858955	0.185971	1
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Loa Loa (eye worm)	hypothetical protein	0.0652954	0.100899	0.0436926
Onchocerca volvulus		0.0652954	0.100899	0.0436926
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.283011	1	1
Giardia lamblia	High cysteine protein	0.0595042	0.0769829	0.5
Echinococcus granulosus	laminin	0.115518	0.308302	0.363848
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Echinococcus granulosus	Mastin	0.213452	0.712739	1
Echinococcus granulosus	thymidylate synthase	0.0858955	0.185971	0.171431
Brugia malayi	GCC2 and GCC3 family protein	0.0595042	0.0769829	0.0769829
Brugia malayi	thymidylate synthase	0.0858955	0.185971	0.185971
Schistosoma mansoni	cercarial elastase (S01 family)	0.0652954	0.100899	0.0259105
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0652954	0.100899	0.0259105
Loa Loa (eye worm)	TK/ROR protein kinase	0.173379	0.547253	0.518447
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Brugia malayi	Calcium binding EGF domain containing protein	0.0595042	0.0769829	0.0769829
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Loa Loa (eye worm)	hypothetical protein	0.0595042	0.0769829	0.0182551
Schistosoma mansoni	egf-like domain protein	0.115518	0.308302	0.250612
Brugia malayi	Protein kinase domain containing protein	0.173379	0.547253	0.547253
Loa Loa (eye worm)	hypothetical protein	0.283011	1	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.115518	0.308302	0.352606
Loa Loa (eye worm)	hypothetical protein	0.115518	0.308302	0.264292
Echinococcus granulosus	enteropeptidase	0.213452	0.712739	1
Brugia malayi	PAN domain containing protein	0.0553482	0.0598198	0.0598198
Onchocerca volvulus		0.0595042	0.0769829	0.0182551
Brugia malayi	notch-like transmembrane receptor	0.0595042	0.0769829	0.0769829
Echinococcus granulosus	transmembrane protease serine 3	0.0652954	0.100899	0.0376179

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.78 uM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by pLDH assay	ChEMBL.	17125261
IC50 (functional)	= 0.78 uM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by pLDH assay	ChEMBL.	17125261
IC50 (functional)	= 0.85 uM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by pLDH assay	ChEMBL.	17125261
IC50 (functional)	= 0.85 uM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by pLDH assay	ChEMBL.	17125261

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	17125261

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: CHEMBL217735
PubChem: 11994132

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 375518