TDR Targets

Basic information

Technical information

TDR Targets ID: 432871
Name: oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dien oate
MW: 336.509 | Formula: C21H36O3
H donors: 0 H acceptors: 1 LogP: 6.6 Rotable bonds: 17
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChi: 1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChiKey: LOGTZDQTPQYKEN-HZJYTTRNSA-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

(9Z,12Z)-octadeca-9,12-dienoic acid 2-oxiranylmethyl ester
(9Z,12Z)-octadeca-9,12-dienoic acid glycidyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Anandamide amidohydrolase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus granulosus	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma mansoni	amidase	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus multilocularis	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus granulosus	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Brugia malayi	amidase	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus multilocularis	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma mansoni	fatty-acid amide hydrolase	Get druggable targets OG5_127783	All targets in OG5_127783

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	fatty acid amide hydrolase 1	Anandamide amidohydrolase	579 aa	470 aa	28.3 %
Onchocerca volvulus		Anandamide amidohydrolase	579 aa	539 aa	34.7 %
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Anandamide amidohydrolase	579 aa	499 aa	24.6 %
Echinococcus granulosus	fatty acid amide hydrolase 1	Anandamide amidohydrolase	579 aa	470 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0025	0.0936	0.0936
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.641	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.0123	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.0936	0.0936
Mycobacterium ulcerans	hypothetical protein	0.0084	0.641	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.641	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0025	0.0936	0.0936
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0025	0.0936	0.0936
Brugia malayi	steroid hormone receptor	0.0025	0.0936	0.0936
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0015	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.641	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0025	0.0936	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0025	0.0936	0.0936
Mycobacterium tuberculosis	Possible lysophospholipase	0.0084	0.641	1
Brugia malayi	ecdysteroid receptor	0.0025	0.0936	0.0936
Loa Loa (eye worm)	steroid hormone receptor	0.0025	0.0936	0.0936
Echinococcus multilocularis	ecdysone induced protein 78C	0.0025	0.0936	0.0936
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0025	0.0936	0.0936
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0025	0.0936	0.0936
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0025	0.0936	0.0936
Echinococcus granulosus	FTZ F1 alpha	0.0025	0.0936	0.0936
Brugia malayi	Steroid receptor seven-up type 2	0.0025	0.0936	0.0936
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0025	0.0936	0.0936
Leishmania major	monoglyceride lipase, putative	0.0084	0.641	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0015	0	0.5
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.641	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Brugia malayi	nuclear hormone receptor	0.0025	0.0936	0.0936
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0025	0.0936	0.0936
Echinococcus granulosus	ecdysone induced protein 78C	0.0025	0.0936	0.0936
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0936	0.0936
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.641	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0025	0.0936	0.0936
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.641	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0025	0.0936	0.0936
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0025	0.0936	0.0936
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0025	0.0936	0.0936
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0936	0.0936
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0025	0.0936	0.5
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.641	0.5
Onchocerca volvulus		0.0025	0.0936	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0025	0.0936	0.0936
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0015	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0025	0.0936	0.0936
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0025	0.0936	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.641	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.641	1
Plasmodium vivax	PST-A protein	0.0084	0.641	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0025	0.0936	0.0936
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.641	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0025	0.0936	0.0936
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0025	0.0936	0.0936
Mycobacterium ulcerans	lysophospholipase	0.0084	0.641	1
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0084	0.641	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0025	0.0936	0.0936
Schistosoma mansoni	retinoic acid receptor RXR	0.0025	0.0936	0.0936
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0936	0.0936
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0025	0.0936	0.0936
Schistosoma mansoni	coup transcription factor	0.0025	0.0936	0.0936
Trypanosoma cruzi	monoglyceride lipase, putative	0.0084	0.641	1
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.641	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.0936	0.0936
Schistosoma mansoni	thyroid hormone receptor	0.0025	0.0936	0.0936
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.641	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0084	0.641	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0025	0.0936	0.0936
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0025	0.0936	0.0936
Brugia malayi	nuclear receptor NHR-88	0.0025	0.0936	0.0936
Plasmodium falciparum	esterase, putative	0.0084	0.641	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0025	0.0936	0.0936
Schistosoma mansoni	RAR-like nuclear receptor	0.0025	0.0936	0.0936
Onchocerca volvulus	Protein ultraspiracle homolog	0.0025	0.0936	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.641	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0025	0.0936	0.0936
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0025	0.0936	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0025	0.0936	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0936	0.0936
Echinococcus multilocularis	FTZ F1 alpha	0.0025	0.0936	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0936	0.0936
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.641	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0025	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0936	0.0936
Schistosoma mansoni	amidase	0.0123	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0025	0.0936	0.0936
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0025	0.0936	0.0936

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis	ChEMBL.	17764163
IC50 (binding)	= 10 uM	Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis	ChEMBL.	17764163
IC50 (binding)	= 23 uM	Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]-2-oleoglycerol hydrolysis	ChEMBL.	17764163
IC50 (binding)	= 23 uM	Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]-2-oleoglycerol hydrolysis	ChEMBL.	17764163
Inhibition (binding)	= 18 %	Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]-2-oleoglycerol hydrolysis at 100 uM	ChEMBL.	17764163
Inhibition (binding)	= 18 %	Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]-2-oleoglycerol hydrolysis at 100 uM	ChEMBL.	17764163
Inhibition (binding)	= 94 %	Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis at 100 uM	ChEMBL.	17764163
Inhibition (binding)	= 94 %	Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis at 100 uM	ChEMBL.	17764163
Log I50 (binding)	< 4	Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]-2-oleoglycerol hydrolysis	ChEMBL.	17764163
Log I50 (binding)	= 4.64	Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]-2-oleoglycerol hydrolysis	ChEMBL.	17764163
Log I50 (binding)	= 5	Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis	ChEMBL.	17764163

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: CHEMBL230867
PubChem: 23624908

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 432871