TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.445 | Formula: C23H22N4O5
H donors: 0 H acceptors: 3 LogP: 3.68 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(n1cncn1)N1CCC(CC1)C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChi: 1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
InChiKey: CLSNATLUIXZPMV-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	monoglyceride lipase	Starlite/ChEMBL	References
Homo sapiens	fatty acid amide hydrolase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	similar to YJU3	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania braziliensis	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Schistosoma mansoni	fatty-acid amide hydrolase	Get druggable targets OG5_127783	All targets in OG5_127783
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma cruzi	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037
Brugia malayi	amidase	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
Leishmania major	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Schistosoma mansoni	amidase	Get druggable targets OG5_127783	All targets in OG5_127783
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei gambiense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Echinococcus granulosus	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	esterase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium tuberculosis	Possible lysophospholipase	Get druggable targets OG5_127037	All targets in OG5_127037
Echinococcus multilocularis	fatty acid amide hydrolase 1	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
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	Get druggable targets OG5_127037	All targets in OG5_127037
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
Plasmodium vivax	PST-A protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei gambiense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	Get druggable targets OG5_127037	All targets in OG5_127037
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
Leishmania donovani	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium ulcerans	lysophospholipase	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania infantum	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	similar to YJU3	Get druggable targets OG5_127037	All targets in OG5_127037
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
Trichomonas vaginalis	valacyclovir hydrolase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Get druggable targets OG5_127783	All targets in OG5_127783
Leishmania mexicana	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	hypothetical protein	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
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
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	hypothetical protein, conserved	fatty acid amide hydrolase	579 aa	471 aa	26.5 %
Plasmodium falciparum	esterase, putative	monoglyceride lipase	303 aa	254 aa	19.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Brugia malayi	SH2 domain containing protein	0.0091	0.5707	0.5707
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0091	0.5707	1
Echinococcus multilocularis	c src tyrosine kinase	0.0091	0.5707	0.5707
Onchocerca volvulus		0.0091	0.5707	1
Onchocerca volvulus		0.0091	0.5707	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.4808	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0091	0.5707	0.5707
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5707	0.5707
Schistosoma mansoni	fatty-acid amide hydrolase	0.0123	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.4808	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase shark	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.4808	1
Trypanosoma cruzi	monoglyceride lipase, putative	0.0084	0.4808	1
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0091	0.5707	0.5707
Onchocerca volvulus		0.0091	0.5707	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0091	0.5707	0.5707
Brugia malayi	Protein kinase domain containing protein	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Mycobacterium ulcerans	hypothetical protein	0.0084	0.4808	0.5
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.4808	1
Toxoplasma gondii	protein kinase domain-containing protein	0.0048	0	0.5
Brugia malayi	SH2 domain containing protein	0.0091	0.5707	0.5707
Brugia malayi	Tyrosine-protein kinase abl-1	0.0091	0.5707	0.5707
Loa Loa (eye worm)	hypothetical protein	0.0123	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0091	0.5707	0.5707
Brugia malayi	hypothetical protein	0.0091	0.5707	0.5707
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.4808	0.8425
Onchocerca volvulus		0.0091	0.5707	1
Giardia lamblia	Kinase	0.0048	0	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Plasmodium vivax	PST-A protein	0.0084	0.4808	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0048	0	0.5
Mycobacterium tuberculosis	Possible lysophospholipase	0.0084	0.4808	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0091	0.5707	0.5707
Brugia malayi	SRC-1	0.0091	0.5707	0.5707
Mycobacterium ulcerans	lysophospholipase	0.0084	0.4808	0.5
Brugia malayi	Protein kinase domain containing protein	0.0091	0.5707	0.5707
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Schistosoma mansoni	amidase	0.0123	1	1
Brugia malayi	Protein kinase domain containing protein	0.0091	0.5707	0.5707
Loa Loa (eye worm)	SRC-1	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0091	0.5707	0.5707
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0091	0.5707	0.5707
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0091	0.5707	0.5707
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase shark	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0091	0.5707	0.5707
Brugia malayi	Protein kinase domain containing protein	0.0091	0.5707	0.5707
Brugia malayi	Protein kinase domain containing protein	0.0091	0.5707	0.5707
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Echinococcus granulosus	tyrosine kinase	0.0091	0.5707	0.5707
Onchocerca volvulus		0.0091	0.5707	1
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.4808	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine kinase	0.0091	0.5707	0.5707
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Echinococcus granulosus	c src tyrosine kinase	0.0091	0.5707	0.5707
Leishmania major	monoglyceride lipase, putative	0.0084	0.4808	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Blk	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0091	0.5707	0.5707
Giardia lamblia	Protein 21.1	0.0048	0	0.5
Brugia malayi	protein-tyrosine kinase	0.0091	0.5707	0.5707
Toxoplasma gondii	STE kinase	0.0048	0	0.5
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.4808	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.4808	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Onchocerca volvulus		0.0091	0.5707	1
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.4808	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0084	0.4808	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0091	0.5707	0.5707
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0048	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/ABL protein kinase	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.4808	1
Giardia lamblia	Kinase, NEK	0.0048	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK protein kinase	0.0091	0.5707	0.5707
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0084	0.4808	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.4808	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0091	0.5707	0.5707
Giardia lamblia	Kinase, NEK	0.0048	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0048	0	0.5
Toxoplasma gondii	protein kinase	0.0048	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Loa Loa (eye worm)	TK/FER protein kinase	0.0091	0.5707	0.5707
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0091	0.5707	0.5707
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.4808	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.4808	0.8425
Echinococcus granulosus	tyrosine protein kinase Srms	0.0091	0.5707	0.5707
Plasmodium falciparum	esterase, putative	0.0084	0.4808	1
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.4808	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0091	0.5707	0.5707

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.32	Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate	ChEMBL.	25282655
IC50 (binding)	= 5.32	Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioactivity by liquid scintillation counting analysis	ChEMBL.	25752982
IC50 (binding)	= 9.44	Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate	ChEMBL.	25282655
IC50 (binding)	= 9.44	Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis	ChEMBL.	25752982
IC50 (binding)	= 0.4 nM	Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate	ChEMBL.	25282655
IC50 (binding)	= 4800 nM	Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate	ChEMBL.	25282655
IC50 (binding)	= 0.00036 uM	Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis	ChEMBL.	25752982
IC50 (binding)	= 4.8 uM	Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioactivity by liquid scintillation counting analysis	ChEMBL.	25752982
Inhibition (binding)		Inhibition of FAAH in rat RBL2H3 cells assessed as blockade of [3H]-anandamide uptake at 0.1 uM incubated for 15 mins prior to [3H]-anandamide addition measured after 10 mins by scintillation spectroscopic analysis	ChEMBL.	24083878

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: CHEMBL3087181

Bibliographic References

2 literature references were 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 1842137