TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.437 | Formula: C19H30O7
H donors: 1 H acceptors: 2 LogP: 2.98 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC(O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@]2([C@H]([C@@H]1C)CC[C@@H]4C)OO3)C
InChi: 1S/C19H30O7/c1-10-5-6-14-12(3)16(22-11(2)9-15(20)21)23-17-19(14)13(10)7-8-18(4,24-17)25-26-19/h10-14,16-17H,5-9H2,1-4H3,(H,20,21)/t10-,11?,12-,13+,14+,16+,17-,18-,19-/m1/s1
InChiKey: XLVHMGYCRCYDJQ-RZODSNLVSA-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

No synonyms found for this compound

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)	hypothetical protein	0.0012	0.0047	0.0046
Trypanosoma brucei	hypothetical protein, conserved	0.0513	0.6503	1
Schistosoma mansoni	hypothetical protein	0.0399	0.5033	0.9273
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0428	0.5409	0.5409
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0428	0.5409	0.5408
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0784	1	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0229	0.0227
Loa Loa (eye worm)	norepinephrine transporter	0.0303	0.3801	0.38
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0051	0.0554	0.0554
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0051	0.0554	0.1021
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0051	0.0554	0.0554
Echinococcus multilocularis	lamin	0.0026	0.0229	0.042
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0051	0.0554	0.1021
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0251	0.0043
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0051	0.0554	0.1021
Echinococcus granulosus	lamin dm0	0.0026	0.0229	0.042
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0428	0.5409	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0229	0.042
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Onchocerca volvulus		0.0051	0.0554	0.0332
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0428	0.5409	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0303	0.3801	0.38
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0784	1	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0051	0.0554	0.1021
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0428	0.5409	0.5409
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0784	1	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0051	0.0554	0.1021
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0223	0.0221
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0428	0.5409	1
Schistosoma mansoni	cpg binding protein	0.003	0.0271	0.0082
Echinococcus granulosus	cpg binding protein	0.003	0.0271	0.0499
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0051	0.0554	0.0554
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0784	1	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0051	0.0554	0.1021
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0784	1	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0784	1	0.5
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0251	0.0251
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Schistosoma mansoni	cpg binding protein	0.003	0.0271	0.0082
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0229	0.0227
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0051	0.0554	0.1021
Loa Loa (eye worm)	hypothetical protein	0.0303	0.3801	0.38
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0303	0.3801	0.3801
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Echinococcus granulosus	sodium and chloride dependent glycine	0.0051	0.0554	0.1021
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0229	0.0227
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0784	1	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0271	0.0499
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0051	0.0554	0.1021
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0071	0.0071
Echinococcus granulosus	serotonin transporter	0.0303	0.3801	0.7026
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0303	0.3801	0.6896
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0051	0.0554	0.0552
Echinococcus multilocularis	serotonin transporter	0.0303	0.3801	0.7026
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0046
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0229	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Echinococcus multilocularis	musashi	0.0026	0.0229	0.042
Onchocerca volvulus		0.0784	1	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0428	0.5409	1
Onchocerca volvulus		0.0051	0.0554	0.0332
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0051	0.0554	0.0554
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0051	0.0554	0.1021
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0053	0.0052
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0428	0.5409	0.5
Echinococcus granulosus	intermediate filament protein	0.0026	0.0229	0.042
Onchocerca volvulus		0.0051	0.0554	0.0332
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Loa Loa (eye worm)	serotonin transporter b	0.0303	0.3801	0.38
Treponema pallidum	sodium- and chloride- dependent transporter	0.0303	0.3801	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0051	0.0554	0.0627
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0784	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0428	0.5409	1
Onchocerca volvulus		0.0028	0.0251	0.0023
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Echinococcus multilocularis	dnaJ subfamily B	0.0399	0.5033	0.9304
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0051	0.0554	0.0552
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0051	0.0554	0.0627
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0053	0.0096
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0574	0.0042
Schistosoma mansoni	sodium/chloride dependent transporter	0.0051	0.0554	0.0627
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0428	0.5409	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0051	0.0554	0.0627
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0428	0.5409	0.5408
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0053	0.0096
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0051	0.0554	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0303	0.3801	0.38
Echinococcus granulosus	lamin	0.0026	0.0229	0.042
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0784	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Trypanosoma brucei	Enriched in surface-labeled proteome protein 12	0.0513	0.6503	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0784	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0051	0.0554	0.0627
Brugia malayi	hypothetical protein	0.0051	0.0554	0.0554
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0051	0.0554	0.1021
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0303	0.3801	0.38
Trypanosoma brucei	hypothetical protein, conserved	0.0513	0.6503	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0784	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0656	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Schistosoma mansoni	sodium/chloride dependent transporter	0.0303	0.3801	0.6896
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0554	0.0552
Echinococcus granulosus	dnaJ subfamily B	0.0399	0.5033	0.9304
Brugia malayi	intermediate filament protein	0.0026	0.0229	0.0229
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0251	0.0249
Onchocerca volvulus		0.0303	0.3801	0.3656
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0784	1	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0071	0.007
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0051	0.0554	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.42 ng ml-1	In vitro antimalarial activity against the P. falciparum clone Indochina (W-2)	ChEMBL.	2657065
IC50 (functional)	= 7.43 ng ml-1	In vitro antimalarial activity against the P. falciparum clone Indochina (W-2)	ChEMBL.	2657065
IC50 (functional)	= 15.04 ng ml-1	In vitro antimalarial activity against the P. falciparum clone Sierra leone (D-6)	ChEMBL.	2657065
IC50 (functional)	= 36.47 ng ml-1	In vitro antimalarial activity against the P. falciparum clone Sierra leone (D-6)	ChEMBL.	2657065

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: 127946

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 26134