TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.507 | Formula: C21H34N2O2
H donors: 1 H acceptors: 2 LogP: 5.05 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C(C)(C)C
InChi: 1S/C21H34N2O2/c1-5-6-10-13-23-15-17(18(24)14-19(23)21(2,3)4)20(25)22-16-11-8-7-9-12-16/h14-16H,5-13H2,1-4H3,(H,22,25)
InChiKey: GSORWXVWMXUESR-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	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 2 (macrophage)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0901	0.0901
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.4586	0.4495
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0051	0.2663	0.254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.2663	0.254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Loa Loa (eye worm)	hypothetical protein	0.0078	0.4586	0.4586
Echinococcus granulosus	lamin	0.0027	0.0901	0.0748
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0019	0.0336	0.0174
Trypanosoma cruzi	major cysteine proteinase, putative	0.005	0.2568	0.2443
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.4913	0.4827
Echinococcus multilocularis	serine protein kinase ATM	0.0029	0.1049	0.0898
Leishmania major	cathepsin L-like protease	0.0064	0.355	0.3441
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1049	0.0898
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0153	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1049	0.0898
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.4586	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0029	0.1049	0.0898
Giardia lamblia	GTOR	0.0153	1	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.0901	0.0748
Toxoplasma gondii	hypothetical protein	0.0027	0.0899	0.1047
Onchocerca volvulus		0.015	0.983	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.9706	0.9706
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0901	0.0748
Onchocerca volvulus		0.0027	0.0901	0.0761
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.5492	0.5416
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1287	0.1287
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0336	0.0174
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.2648	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0072	0.4181	0.35
Schistosoma mansoni	hypothetical protein	0.0022	0.0575	0.0417
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0017	0.0165	0.0165
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0029	0.1049	0.1049
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0575	0.0575
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0153	1	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0899	0.1659
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0051	0.2663	0.1803
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0122	0.775	0.7713
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.0899	0.1659
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.355	0.3441
Echinococcus multilocularis	muscleblind protein	0.0149	0.9706	0.9701
Echinococcus granulosus	serine protein kinase ATM	0.0029	0.1049	0.0898
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.6127	0.6062
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0017	0.0165	0.0165
Loa Loa (eye worm)	ctsf protein	0.0017	0.0165	0.0165
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Loa Loa (eye worm)	fibroinase	0.0017	0.0165	0.0165
Echinococcus multilocularis	muscleblind protein 1	0.0149	0.9706	0.9701
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0051	0.2663	0.254
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0029	0.1049	0.0898
Leishmania major	cathepsin L-like protease	0.0064	0.355	0.3441
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0051	0.2663	0.2663
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Loa Loa (eye worm)	phosphatidylinositol 3	0.0153	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.7741	0.7703
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0051	0.2663	0.254
Onchocerca volvulus		0.0027	0.0901	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0165	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1049	0.0898
Loa Loa (eye worm)	phosphatidylinositol 3	0.0051	0.2663	0.2663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.2663	0.254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.5557	0.5482
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.2663	0.254
Schistosoma mansoni	lamin	0.0027	0.0901	0.0748
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0058	0.3152	0.3036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Brugia malayi	intermediate filament protein	0.0027	0.0901	0.0901
Echinococcus granulosus	muscleblind protein	0.0149	0.9706	0.9701
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0051	0.2663	0.254
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0575	0.0417
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0029	0.1049	0.1049
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.1287	0.1141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.4913	0.4827
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.4586	0.4495
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.7171	0.7124
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0083	0.4922	0.4836
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0029	0.1049	0.0898
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0153	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1049	0.1049
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Loa Loa (eye worm)	hypothetical protein	0.0149	0.9706	0.9706
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0865	0.0865
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.4586	0.631
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0153	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.4913	0.4827
Toxoplasma gondii	FATC domain-containing protein	0.0029	0.1049	0.1261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0083	0.4922	0.4836
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Echinococcus multilocularis	lamin	0.0027	0.0901	0.0748
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0083	0.4922	0.4836
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0051	0.2663	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.5557	0.5482
Brugia malayi	FAT domain containing protein	0.0022	0.0575	0.0575
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0114	0.7171	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.7741	0.7703
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.7741	0.7703
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0901	0.0901
Echinococcus granulosus	lamin dm0	0.0027	0.0901	0.0748
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0083	0.4922	0.4836
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0029	0.1049	0.0898
Trichomonas vaginalis	PIKK family atypical protein kinase	0.013	0.8386	0.8359
Trypanosoma cruzi	cruzipain precursor, putative	0.0064	0.355	0.3441
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0022	0.0575	0.0417
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Entamoeba histolytica	hypothetical protein	0.0029	0.1049	0.0898
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0153	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.2648	0.5
Leishmania major	cathepsin L-like protease	0.0064	0.355	0.3441
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0051	0.2663	0.254
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.2648	0.2524
Brugia malayi	Probable ClpP-like protease	0.0078	0.4586	0.4586
Brugia malayi	hypothetical protein	0.015	0.983	0.983
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0153	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.355	0.3441
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0153	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.2663	0.254
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0032	0.1287	0.1601
Schistosoma mansoni	lamin	0.0027	0.0901	0.0748
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0029	0.1049	0.0898
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0153	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0153	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.7741	0.7703
Loa Loa (eye worm)	hypothetical protein	0.015	0.983	0.983
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0063	0.3546	0.279
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0122	0.775	0.7487
Trypanosoma cruzi	target of rapamycin kinase 3	0.0122	0.775	0.7713
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.2663	0.254
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0029	0.1049	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0031	0.121	0.121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.7741	0.7703
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.355	0.3441
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0901	0.0901
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0901	0.0901
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.2648	0.4744
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.4586	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.355	0.2794
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0336	0.0336
Brugia malayi	Papain family cysteine protease containing protein	0.0017	0.0165	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.5557	0.5482
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0153	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.6366	0.6305
Brugia malayi	Muscleblind-like protein	0.0149	0.9706	0.9706
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0051	0.2663	0.254
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0165	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.1923	0.1787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.5492	0.5416
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.2648	0.2524
Echinococcus multilocularis	musashi	0.0027	0.0901	0.0748
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.4586	0.4495
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.4586	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0022	0.0575	0.0417
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0029	0.1049	0.0898
Echinococcus granulosus	intermediate filament protein	0.0027	0.0901	0.0748
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0153	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0051	0.2663	0.254
Entamoeba histolytica	protein kinase rad3, putative	0.0029	0.1049	0.0898
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0019	0.0336	0.0174
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.4586	0.631
Loa Loa (eye worm)	cysteine protease	0.0017	0.0165	0.0165

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 7.8 nM	Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding	ChEMBL.	20979417
Emax (functional)	= 135 %	Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding relative to basal activity	ChEMBL.	20979417
Ki (binding)	= 29 nM	Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr	ChEMBL.	20979417
Ki (binding)	> 3000 nM	Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr	ChEMBL.	20979417

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: CHEMBL1641938

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 1464882