TDR Targets

Basic information

Technical information

TDR Targets ID: 59067
Name: 3-[6-[4-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxohex -2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl] phenoxy]hexoxy]-4-(2-imidazol-1-ylethoxy)benz oic acid
MW: 714.801 | Formula: C40H46N2O10
H donors: 3 H acceptors: 6 LogP: 5.78 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CC/C=C\C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccc(cc1)OCCCCCCOc1cc(ccc1OCCn1ccnc1)C(=O)O
InChi: 1S/C40H46N2O10/c43-34-12-7-6-11-33(34)38-31(10-4-3-5-13-37(44)45)27-51-40(52-38)29-14-17-32(18-15-29)48-23-8-1-2-9-24-49-36-26-30(39(46)47)16-19-35(36)50-25-22-42-21-20-41-28-42/h3-4,6-7,11-12,14-21,26,28,31,38,40,43H,1-2,5,8-10,13,22-25,27H2,(H,44,45)(H,46,47)/b4-3-/t31-,38+,40+/m1/s1
InChiKey: PXMQCSAQPXPONH-KFDCOWKXSA-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-[6-[4-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxo-hex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]-4-(2-imidazol-1-ylethoxy)benzoic acid
3-[6-[4-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]-4-[2-(1-imidazolyl)ethoxy]benzoic acid
3-[6-[4-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-keto-hex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]-4-(2-imidazol-1-ylethoxy)benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thromboxane A synthase 1 (platelet)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cytochrome P450, putative	thromboxane A synthase 1 (platelet)	534 aa	498 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	neuropeptide F-like receptor	0.004	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.004	0	0.5
Echinococcus granulosus	hypothetical protein	0.004	0	0.5
Schistosoma mansoni	opsin-like receptor	0.004	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Schistosoma mansoni	myosin xvIII	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.004	0	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.004	0	0.5
Schistosoma mansoni	hypothetical protein	0.004	0	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.004	0	0.5
Echinococcus multilocularis	sex peptide receptor	0.004	0	0.5
Echinococcus multilocularis	orexin receptor type 2	0.004	0	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.004	0	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Schistosoma mansoni	adenoreceptor	0.004	0	0.5
Echinococcus granulosus	peptide allatostatin:somatostatin	0.004	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.004	0	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.004	0	0.5
Onchocerca volvulus		0.0081	1	1
Echinococcus multilocularis	neuropeptide FF receptor 2	0.004	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Onchocerca volvulus		0.0047	0.1562	0.1562
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0047	0.1562	0.1562
Echinococcus granulosus	biogenic amine 5HT receptor	0.004	0	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.004	0	0.5
Onchocerca volvulus		0.0081	1	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.004	0	0.5
Onchocerca volvulus		0.0047	0.1562	0.1562
Echinococcus multilocularis	neuropeptide receptor A26	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1562	0.1562
Schistosoma mansoni	opsin-like receptor	0.004	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.004	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.004	0	0.5
Echinococcus granulosus	g-protein coupled receptor	0.004	0	0.5
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0047	0.1562	0.1562
Echinococcus granulosus	g protein coupled receptor	0.004	0	0.5
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0081	1	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.004	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1562	0.1562
Schistosoma mansoni	biogenic amine receptor	0.004	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.004	0	0.5
Schistosoma mansoni	amine GPCR	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.004	0	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.004	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.004	0	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.004	0	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0047	0.1562	0.1562
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1562	0.1562
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.004	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.004	0	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.004	0	0.5
Onchocerca volvulus		0.0081	1	1
Schistosoma mansoni	hypothetical protein	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0081	1	1
Onchocerca volvulus		0.0081	1	1
Onchocerca volvulus		0.0081	1	1
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.004	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.004	0	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0047	0.1562	0.1562
Schistosoma mansoni	amine GPCR	0.004	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	1	1
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.004	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.004	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.004	0	0.5
Onchocerca volvulus		0.0081	1	1
Echinococcus multilocularis	serotonin receptor	0.004	0	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.004	0	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.004	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.004	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.004	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.004	0	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.004	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0081	1	1
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.004	0	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.004	0	0.5
Brugia malayi	hypothetical protein	0.0047	0.1562	0.1562
Schistosoma mansoni	biogenic amine receptor	0.004	0	0.5
Brugia malayi	hypothetical protein	0.0047	0.1562	0.1562
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.004	0	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.004	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.004	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.004	0	0.5
Echinococcus granulosus	somatostatin receptor	0.004	0	0.5
Schistosoma mansoni	hypothetical protein	0.004	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.004	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.004	0	0.5
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0047	0.1562	0.1562
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.004	0	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.004	0	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.004	0	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.004	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.004	0	0.5
Echinococcus granulosus	sex peptide receptor	0.004	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.004	0	0.5
Schistosoma mansoni	amine GPCR	0.004	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.004	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.004	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.004	0	0.5
Schistosoma mansoni	hypothetical protein	0.004	0	0.5
Schistosoma mansoni	amine GPCR	0.004	0	0.5
Onchocerca volvulus		0.0081	1	1
Echinococcus granulosus	serotonin receptor	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.004	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.004	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.004	0	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.004	0	0.5
Echinococcus granulosus	allatostatin A receptor	0.004	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.004	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.004	0	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.004	0	0.5
Echinococcus multilocularis	somatostatin receptor	0.004	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.004	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.004	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.004	0	0.5
Echinococcus multilocularis	allatostatin A receptor	0.004	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.004	0	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.004	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.004	0	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.004	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1562	0.1562
Onchocerca volvulus		0.0081	1	1
Schistosoma mansoni	opsin-like receptor	0.004	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.004	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1562	0.1562
Echinococcus granulosus	fmrfamide receptor	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.004	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.004	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus granulosus	orexin receptor type 2	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.004	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.004	0	0.5
Echinococcus multilocularis	serotonin receptor	0.004	0	0.5
Schistosoma mansoni	amine GPCR	0.004	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.004	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.004	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.004	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.004	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 uM	In vitro inhibitory activity against human microsomal thromboxane synthase.	ChEMBL.	7752186
IC50 (binding)	= 0.04 uM	In vitro inhibitory activity against human microsomal thromboxane synthase.	ChEMBL.	7752186
Kd (functional)	= 6.8	Antagonistic activity against human platelet aggregation induced by U-46,619.	ChEMBL.	7752186
pA2 (functional)	= 6.8	Antagonistic activity against human platelet aggregation induced by U-46,619.	ChEMBL.	7752186

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	7752186

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: CHEMBL288194
PubChem: 10372661

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 59067