TDR Targets

Basic information

Technical information

TDR Targets ID: 1625016
Name: 3-acetyl-5-[11-hydroxy-11-[(2R,5R)-5-(1-hydro xytridecyl)oxolan-2-yl]-5-oxoundecyl]oxolan-2 -one
MW: 580.836 | Formula: C34H60O7
H donors: 2 H acceptors: 5 LogP: 7.84 Rotable bonds: 25
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCC([C@H]1CC[C@@H](O1)C(CCCCCC(=O)CCCCC1CC(C(=O)O1)C(=O)C)O)O
InChi: 1S/C34H60O7/c1-3-4-5-6-7-8-9-10-11-14-21-30(37)32-23-24-33(41-32)31(38)22-15-12-13-18-27(36)19-16-17-20-28-25-29(26(2)35)34(39)40-28/h28-33,37-38H,3-25H2,1-2H3/t28?,29?,30?,31?,32-,33-/m1/s1
InChiKey: MQBRFDUVPJNHBO-RJHGUPFNSA-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

3-acetyl-5-[11-hydroxy-11-[(2R,5R)-5-(1-hydroxytridecyl)tetrahydrofuran-2-yl]-5-oxo-undecyl]tetrahydrofuran-2-one
3-acetyl-5-[11-hydroxy-11-[(2R,5R)-5-(1-hydroxytridecyl)-2-tetrahydrofuranyl]-5-oxoundecyl]-2-tetrahydrofuranone
3-acetyl-5-[11-hydroxy-11-[(2R,5R)-5-(1-hydroxytridecyl)tetrahydrofuran-2-yl]-5-keto-undecyl]tetrahydrofuran-2-one
3-ethanoyl-5-[11-hydroxy-11-[(2R,5R)-5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxo-undecyl]oxolan-2-one
NCI60_034164
NSC695409

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	tyrosine kinase	0.0007	0.1935	1
Brugia malayi	SH2 domain containing protein	0.0007	0.1935	0.1935
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0007	0.1935	1
Brugia malayi	protein-tyrosine kinase	0.0007	0.1935	0.1935
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0007	0.1935	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0007	0.1935	1
Brugia malayi	Cytochrome P450 family protein	0.0014	1	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.1935	0.1935
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0007	0.1935	1
Brugia malayi	Protein kinase domain containing protein	0.0007	0.1935	0.1935
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0007	0.1935	1
Brugia malayi	hypothetical protein	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0007	0.1935	1
Trypanosoma cruzi	cytochrome P450, putative	0.0014	1	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	1	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus granulosus	c src tyrosine kinase	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0007	0.1935	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus multilocularis	c src tyrosine kinase	0.0007	0.1935	1
Leishmania major	cytochrome p450-like protein	0.0014	1	0.5
Brugia malayi	Protein kinase domain containing protein	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.1935	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0007	0.1935	1
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	1	1
Brugia malayi	Protein kinase domain containing protein	0.0007	0.1935	0.1935
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Loa Loa (eye worm)	CYP4Cod1	0.0014	1	1
Loa Loa (eye worm)	SRC-1	0.0007	0.1935	0.1935
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0007	0.1935	1
Loa Loa (eye worm)	TK protein kinase	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0007	0.1935	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0007	0.1935	0.1935
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Echinococcus granulosus	tyrosine kinase	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0007	0.1935	1
Trypanosoma brucei	cytochrome P450, putative	0.0014	1	0.5
Brugia malayi	Protein kinase domain containing protein	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0007	0.1935	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0007	0.1935	0.1935
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0007	0.1935	1
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine kinase	0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Onchocerca volvulus		0.0007	0.1935	1
Trypanosoma cruzi	cytochrome P450, putative	0.0014	1	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0007	0.1935	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.514	0.514
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0007	0.1935	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.1935	1
Brugia malayi	SH2 domain containing protein	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0007	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.1935	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0007	0.1935	1
Brugia malayi	Protein kinase domain containing protein	0.0007	0.1935	0.1935
Brugia malayi	SRC-1	0.0007	0.1935	0.1935
Echinococcus multilocularis	tyrosine protein kinase shark	0.0007	0.1935	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	1	1
Schistosoma mansoni	tyrosine kinase	0.0007	0.1935	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.096	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)	-5.673	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.653	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)	-5.434	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)	-5.14	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)	-5.137	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)	-5.047	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)	-4.981	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)	-4.938	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.85	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
GI50 (functional)	-4.361	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

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: CHEMBL1995534

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1625016