TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.354 | Formula: C16H18N6O
H donors: 0 H acceptors: 4 LogP: 2.88 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(=O)n1nnc(n1)c1ccc(cc1)n1c(C)ccc1C)C
InChi: 1S/C16H18N6O/c1-11-5-6-12(2)21(11)14-9-7-13(8-10-14)15-17-19-22(18-15)16(23)20(3)4/h5-10H,1-4H3
InChiKey: IOHQEWJUXVBZPO-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
Rattus norvegicus	Anandamide amidohydrolase	Starlite/ChEMBL	References
Homo sapiens	monoglyceride lipase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Plasmodium falciparum	lysophospholipase, 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
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	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
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
Mycobacterium ulcerans	hypothetical 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 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
Trypanosoma brucei	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
Trypanosoma congolense	monoglyceride lipase, 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
Candida albicans	hypothetical protein	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
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
Trichomonas vaginalis	valacyclovir hydrolase, putative	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
Trichomonas vaginalis	conserved hypothetical 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
Candida albicans	similar to YJU3	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
Leishmania major	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
Trypanosoma congolense	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
Trypanosoma cruzi	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
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
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	Get druggable targets OG5_127037	All targets in OG5_127037
Schistosoma japonicum	ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative	Get druggable targets OG5_127783	All targets in OG5_127783
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
Plasmodium falciparum	lysophospholipase, 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
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
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania donovani	monoglyceride lipase, putative	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
Trypanosoma brucei gambiense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium vivax	PST-A 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	fatty acid amide hydrolase 1	Anandamide amidohydrolase	579 aa	470 aa	28.7 %
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Anandamide amidohydrolase	579 aa	499 aa	24.6 %
Plasmodium falciparum	esterase, putative	monoglyceride lipase	303 aa	254 aa	19.7 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0082	0.4874	0.4874
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0082	0.4874	0.4874
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.512	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.0123	1	1
Brugia malayi	steroid hormone receptor	0.0082	0.4874	0.4874
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.512	0.5
Mycobacterium ulcerans	hypothetical protein	0.0084	0.512	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0082	0.4874	0.4874
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0082	0.4874	0.4874
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0084	0.512	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0082	0.4874	0.4874
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Trypanosoma cruzi	monoglyceride lipase, putative	0.0084	0.512	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0082	0.4874	0.4874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0082	0.4874	0.4874
Brugia malayi	ecdysteroid receptor	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0082	0.4874	0.4874
Schistosoma mansoni	coup transcription factor	0.0082	0.4874	0.4874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0082	0.4874	0.4874
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0082	0.4874	0.4874
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0123	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0082	0.4874	0.4874
Mycobacterium tuberculosis	Possible lysophospholipase	0.0084	0.512	0.5
Brugia malayi	nuclear receptor NHR-88	0.0082	0.4874	0.4874
Mycobacterium ulcerans	lysophospholipase	0.0084	0.512	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0082	0.4874	0.4874
Echinococcus granulosus	ecdysone induced protein 78C	0.0082	0.4874	0.4874
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0082	0.4874	0.4874
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0082	0.4874	0.4874
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.512	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0123	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.512	0.5
Schistosoma mansoni	amidase	0.0123	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0082	0.4874	0.4874
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0082	0.4874	0.4874
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0082	0.4874	0.4874
Echinococcus multilocularis	FTZ F1 alpha	0.0082	0.4874	0.4874
Brugia malayi	photoreceptor-specific nuclear receptor	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor-like 1	0.0082	0.4874	0.4874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0082	0.4874	0.4874
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.512	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0082	0.4874	0.4874
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0082	0.4874	0.4874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0082	0.4874	0.4874
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.512	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0082	0.4874	0.4874
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.512	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.512	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0082	0.4874	0.4874
Leishmania major	monoglyceride lipase, putative	0.0084	0.512	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0082	0.4874	0.4874
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0082	0.4874	0.4874
Brugia malayi	Steroid receptor seven-up type 2	0.0082	0.4874	0.4874
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.512	0.5
Plasmodium vivax	PST-A protein	0.0084	0.512	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0082	0.4874	0.4874
Schistosoma mansoni	thyroid hormone receptor	0.0082	0.4874	0.4874
Onchocerca volvulus	Bile acid receptor homolog	0.0082	0.4874	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0082	0.4874	0.4874
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0082	0.4874	0.4874
Schistosoma mansoni	RAR-like nuclear receptor	0.0082	0.4874	0.4874
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.512	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.512	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0082	0.4874	0.4874
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.512	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0082	0.4874	0.4874
Plasmodium falciparum	esterase, putative	0.0084	0.512	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0082	0.4874	0.4874
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0082	0.4874	0.4874
Onchocerca volvulus		0.0082	0.4874	0.5
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.512	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0082	0.4874	0.4874
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0084	0.512	0.5
Brugia malayi	nuclear hormone receptor	0.0082	0.4874	0.4874
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0082	0.4874	0.4874
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0082	0.4874	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0082	0.4874	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0082	0.4874	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4874	0.4874
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.512	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0082	0.4874	0.4874
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0082	0.4874	0.4874
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0123	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0082	0.4874	0.4874
Echinococcus multilocularis	ecdysone induced protein 78C	0.0082	0.4874	0.4874

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.009 uM	Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis	ChEMBL.	23455058
IC50 (binding)	= 0.048 uM	Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis	ChEMBL.	23455058

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: CHEMBL2376225

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 1765662