TDR Targets

Basic information

Technical information

TDR Targets ID: 1235038
Name: (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17 -methoxy-6,18,21-trimethyldocosa-4,8,12,14,18 ,20-hexaenoic acid
MW: 426.631 | Formula: C28H42O3
H donors: 1 H acceptors: 2 LogP: 8.02 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H](/C(=C\C=C(C)C)/C)C/C=C\C=C\CC/C=C/C[C@@H](/C=C/C(=C\C)/CC(=O)O)C
InChi: 1S/C28H42O3/c1-7-26(22-28(29)30)21-19-24(4)16-14-12-10-8-9-11-13-15-17-27(31-6)25(5)20-18-23(2)3/h7,9,11-15,18-21,24,27H,8,10,16-17,22H2,1-6H3,(H,29,30)/b11-9+,14-12+,15-13-,21-19+,25-20-,26-7+/t24-,27+/m0/s1
InChiKey: LLILOASKTOZIGL-OKHFSDNLSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyl-docosa-4,8,12,14,18,20-hexaenoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Onchocerca volvulus		0.0014	0	0.5
Onchocerca volvulus		0.0014	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Toxoplasma gondii	AGC kinase	0.0173	1	0.5
Echinococcus granulosus	nervana 2	0.0114	0.6274	0.7248
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0114	0.6274	0.7248
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0059	0.2854	0.3029
Onchocerca volvulus		0.0014	0	0.5
Schistosoma mansoni	hypothetical protein	0.0152	0.8657	0.9188
Echinococcus granulosus	Glutaredoxin protein 5	0.0114	0.6274	0.7248
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2854	0.0111
Echinococcus multilocularis	Glutaredoxin protein 5	0.0114	0.6274	0.6659
Onchocerca volvulus		0.0014	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Brugia malayi	Protein kinase domain containing protein	0.0173	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Brugia malayi	protein kinase C II.	0.0059	0.2854	0.2854
Echinococcus multilocularis	nervana 2	0.0114	0.6274	0.6659
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0014	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Trypanosoma cruzi	Protein kinase B	0.0115	0.6355	0.5
Giardia lamblia	Kinase, AGC PKA	0.0115	0.6355	0.5
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0115	0.6355	0.6745
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.9422	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.8657	1
Onchocerca volvulus		0.0014	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0059	0.2854	0.3029
Echinococcus granulosus	protein kinase c epsilon type	0.0059	0.2854	0.3296
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0059	0.2854	0.2854
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0059	0.2854	0.2854
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.8657	0.9188
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0115	0.6355	0.5
Onchocerca volvulus		0.0014	0	0.5
Onchocerca volvulus		0.0014	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0059	0.2854	0.3029
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0014	0	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0115	0.6355	0.4899
Onchocerca volvulus		0.0014	0	0.5
Onchocerca volvulus		0.0014	0	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0173	1	1
Brugia malayi	Hr1 repeat family protein	0.0059	0.2854	0.2854
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2854	0.0111
Echinococcus granulosus	serine threonine protein kinase nrc	0.0115	0.6355	0.7341
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Echinococcus multilocularis	nervana 2	0.0114	0.6274	0.6659
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Onchocerca volvulus		0.0014	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0115	0.6355	0.5
Echinococcus granulosus	NDR protein kinase	0.0059	0.2854	0.3296
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0115	0.6355	0.7341
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0059	0.2854	0.3296
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Echinococcus granulosus	serine/threonine protein kinase	0.0115	0.6355	0.7341
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0115	0.6355	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0059	0.2854	0.3296
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0059	0.2854	0.3296
Echinococcus granulosus	serine:threonine protein kinase N2	0.0059	0.2854	0.3296
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.9422	1
Echinococcus granulosus	protein kinase c iota type	0.0059	0.2854	0.3296
Echinococcus multilocularis	protein kinase c iota type	0.0059	0.2854	0.3029
Entamoeba histolytica	protein kinase, putative	0.0173	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0059	0.2854	0.3029
Entamoeba histolytica	protein kinase, putative	0.0173	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.9422	1
Echinococcus granulosus	nervana 2	0.0114	0.6274	0.7248
Schistosoma mansoni	atypical protein kinase C	0.0059	0.2854	0.3029
Echinococcus granulosus	protein kinase C gamma type	0.0059	0.2854	0.3296
Echinococcus granulosus	Protein kinase C brain isozyme	0.0059	0.2854	0.3296
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0173	1	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.0115	0.6355	0.6745
Onchocerca volvulus		0.0014	0	0.5
Onchocerca volvulus		0.0014	0	0.5
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0115	0.6355	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0059	0.2854	0.3029
Brugia malayi	Protein kinase domain containing protein	0.0059	0.2854	0.2854
Schistosoma mansoni	serine/threonine kinase	0.0059	0.2854	0.3029
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0059	0.2854	0.2854
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2854	0.0111
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0059	0.2854	0.3029
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0173	1	1
Entamoeba histolytica	protein kinase 2, putative	0.0115	0.6355	0.4899
Onchocerca volvulus		0.0014	0	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0059	0.2854	0.3029
Onchocerca volvulus		0.0014	0	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0059	0.2854	0.3029
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2854	0.2854
Trichomonas vaginalis	AGC family protein kinase	0.0173	1	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0059	0.2854	0.2854
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2854	0.3029
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0114	0.6274	0.6659
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0059	0.2854	0.2854
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0059	0.2854	0.2854
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0115	0.6355	0.4899
Onchocerca volvulus		0.0014	0	0.5
Onchocerca volvulus		0.0014	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0173	1	1
Onchocerca volvulus		0.0014	0	0.5
Echinococcus multilocularis	rac serine:threonine kinase	0.0115	0.6355	0.6745
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0059	0.2854	0.3029
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2854	0.0111
Brugia malayi	Protein kinase domain containing protein	0.0059	0.2854	0.2854
Schistosoma mansoni	serine/threonine-protein kinase	0.0115	0.6355	0.6745

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0009 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (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: CHEMBL1316239

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1235038