TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.409 | Formula: C18H24N4O2
H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c1n(C)nc2C
InChi: 1S/C18H24N4O2/c1-4-10-22-11-14(17(24)19-13-8-6-5-7-9-13)16(23)15-12(2)20-21(3)18(15)22/h4,11,13H,1,5-10H2,2-3H3,(H,19,24)
InChiKey: XDQKZKVOUNRTNF-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	Cannabinoid CB2 receptor	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Rattus norvegicus	Cannabinoid CB1 receptor	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	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
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Cannabinoid CB2 receptor	360 aa	360 aa	23.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Cannabinoid CB2 receptor	360 aa	323 aa	22.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cannabinoid CB2 receptor	360 aa	370 aa	23.8 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	330 aa	20.9 %
Echinococcus granulosus	neuropeptide receptor	Cannabinoid CB2 receptor	360 aa	337 aa	24.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cannabinoid CB2 receptor	360 aa	311 aa	20.6 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	297 aa	21.9 %
Schistosoma mansoni	opsin-like receptor	Cannabinoid CB2 receptor	360 aa	314 aa	22.0 %
Echinococcus multilocularis	allatostatin A receptor	Cannabinoid CB2 receptor	360 aa	342 aa	22.8 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	327 aa	19.6 %
Loa Loa (eye worm)	neuropeptide F receptor	Cannabinoid CB2 receptor	360 aa	348 aa	24.7 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	389 aa	21.1 %
Echinococcus multilocularis	neuropeptide receptor	Cannabinoid CB2 receptor	360 aa	299 aa	24.7 %
Onchocerca volvulus	Phospholipase d-related homolog	Cannabinoid CB2 receptor	360 aa	309 aa	23.3 %
Echinococcus granulosus	allatostatin A receptor	Cannabinoid CB2 receptor	360 aa	363 aa	22.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cannabinoid CB2 receptor	360 aa	370 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0037	0.0037
Echinococcus multilocularis	dual specificity mitogen activated protein	0.7253	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Echinococcus granulosus	protein kinase shaggy	0.0074	0.0045	0.0045
Loa Loa (eye worm)	STE/STE7/MEK4 protein kinase	0.0177	0.0188	0.0188
Schistosoma mansoni	serine/threonine-protein kinase	0.0055	0.0018	0.0018
Brugia malayi	p70 ribosomal S6 kinase beta	0.0068	0.0037	0.0037
Trichomonas vaginalis	CMGC family protein kinase	0.0074	0.0045	1
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Echinococcus granulosus	dual specificity mitogen activated protein	0.7253	1	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0074	0.0045	1
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0074	0.0045	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0068	0.0037	0.0037
Entamoeba histolytica	protein kinase 2, putative	0.0055	0.0018	0.3979
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.7253	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Trichomonas vaginalis	CMGC family protein kinase	0.0074	0.0045	1
Entamoeba histolytica	protein kinase, putative	0.0068	0.0037	0.8122
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0074	0.0045	0.0045
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0074	0.0045	0.0045
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Schistosoma mansoni	protein kinase	0.7253	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0055	0.0018	0.0018
Schistosoma mansoni	kinase	0.0177	0.0188	0.0188
Brugia malayi	Serine/threonine-protein kinase F42G10.2	0.0177	0.0188	0.0188
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.7253	1	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0074	0.0045	0.0045
Onchocerca volvulus	Kinase homolog	0.0177	0.0188	1
Entamoeba histolytica	protein kinase domain containing protein	0.0074	0.0045	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0055	0.0018	0.3979
Giardia lamblia	Kinase, CMGC GSK	0.0074	0.0045	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0074	0.0045	0.5
Entamoeba histolytica	protein kinase, putative	0.0068	0.0037	0.8122
Giardia lamblia	Kinase, CMGC GSK	0.0074	0.0045	1
Brugia malayi	intracellular kinase	0.0074	0.0045	0.0045
Echinococcus granulosus	serine/threonine protein kinase	0.0055	0.0018	0.0018
Echinococcus granulosus	dual specificity mitogen activated protein	0.0177	0.0188	0.0188
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0074	0.0045	0.0045
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0074	0.0045	1
Entamoeba histolytica	protein kinase, putative	0.0074	0.0045	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0055	0.0018	0.0018
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Entamoeba histolytica	protein kinase domain containing protein	0.0074	0.0045	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0055	0.0018	0.0018
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0068	0.0037	0.0037
Echinococcus granulosus	serine threonine protein kinase nrc	0.0055	0.0018	0.0018
Echinococcus multilocularis	protein kinase shaggy	0.0074	0.0045	0.0045
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.0037	0.8122
Trypanosoma brucei	protein kinase, putative	0.0074	0.0045	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0055	0.0018	0.3979
Entamoeba histolytica	protein kinase, putative	0.0068	0.0037	0.8122
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0074	0.0045	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0177	0.0188	0.0188
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0074	0.0045	0.0045
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0055	0.0018	0.0018

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 587 nM	Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis	ChEMBL.	23350768
Emax (functional)	= 58 %	Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis relative to WIN 55,212-2	ChEMBL.	23350768
Inhibition (binding)	= 27 %	Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor at 1 to 10000 nM by scintillation counting analysis	ChEMBL.	23350768
Inhibition (binding)	= 34 %	Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes at 1 to 10000 nM after 90 mins by scintillation counting analysis	ChEMBL.	23350768
Inhibition (binding)	= 42 %	Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes at 1 to 10000 nM after 60 mins by scintillation counting analysis	ChEMBL.	23350768
Inhibition (binding)	= 46 %	Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor at 1 to 10000 nM by scintillation counting analysis	ChEMBL.	23350768
Ki (binding)	> 10000 nM	Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis	ChEMBL.	23350768
Ki (binding)	> 10000 nM	Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis	ChEMBL.	23350768
Ki (binding)	> 10000 nM	Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis	ChEMBL.	23350768
Ki (binding)	> 10000 nM	Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis	ChEMBL.	23350768

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: CHEMBL2316288

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 1737636