TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.469 | Formula: C22H27N3O2
H donors: 2 H acceptors: 2 LogP: 3.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1)Nc1ncc(c(c1)C1CC1)C(=O)NCC1CCOCC1
InChi: 1S/C22H27N3O2/c1-15-3-2-4-18(11-15)25-21-12-19(17-5-6-17)20(14-23-21)22(26)24-13-16-7-9-27-10-8-16/h2-4,11-12,14,16-17H,5-10,13H2,1H3,(H,23,25)(H,24,26)
InChiKey: FRVCWPVIAMXFHY-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 2 (macrophage)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0052	0.0094	0.0348
Brugia malayi	Peptidase family M1 containing protein	0.0052	0.0094	0.0114
Loa Loa (eye worm)	TATA binding protein associated factor	0.0052	0.0094	0.0721
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0147	0.0349	0.1294
Plasmodium falciparum	subtilisin-like protease 1	0.0182	0.0443	0.1545
Mycobacterium ulcerans	aminopeptidase N PepN	0.0147	0.0349	1
Trypanosoma cruzi	aminopeptidase, putative	0.0052	0.0094	0.0348
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Brugia malayi	hypothetical protein	0.0052	0.0094	0.0114
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Trypanosoma brucei	Aminopeptidase M1, putative	0.0147	0.0349	0.1294
Toxoplasma gondii	aspartyl protease ASP1	0.0065	0.0129	0.0366
Plasmodium falciparum	plasmepsin VI	0.0065	0.0129	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0353	0.0899	0.7767
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0147	0.0349	0.1294
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0095	0.0211	0.1809
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.1026	0.2699	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0028	0.0031	0.0027
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0052	0.0094	0.0721
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0147	0.0349	0.2129
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0052	0.0094	0.0236
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0065	0.0129	0.0289
Brugia malayi	aspartic protease BmAsp-2, identical	0.0028	0.0031	0.0027
Onchocerca volvulus		0.0052	0.0094	0.0083
Onchocerca volvulus		0.0028	0.0031	0.002
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0065	0.0129	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0094	0.0721
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0052	0.0094	0.0236
Brugia malayi	Telomerase reverse transcriptase	0.2729	0.7256	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Giardia lamblia	Telomerase catalytic subunit	0.1026	0.2699	0.5
Leishmania major	telomerase reverse transcriptase, putative	0.1026	0.2699	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0433	0.1114	1
Plasmodium vivax	aspartyl proteinase, putative	0.0065	0.0129	0.0366
Schistosoma mansoni	cathepsin D (A01 family)	0.0158	0.0377	0.332
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0147	0.0349	0.098
Onchocerca volvulus		0.0028	0.0031	0.002
Onchocerca volvulus		0.0147	0.0349	0.0338
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0065	0.0129	0.1356
Toxoplasma gondii	subtilisin SUB1	0.0182	0.0443	0.1545
Onchocerca volvulus		0.05	0.1293	0.1283
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Brugia malayi	hypothetical protein	0.0028	0.0031	0.0027
Plasmodium vivax	telomerase reverse transcriptase, putative	0.1026	0.2699	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0028	0.0031	0.0171
Toxoplasma gondii	RNA-directed DNA polymerase	0.1026	0.2699	1
Trypanosoma brucei	telomerase reverse transcriptase	0.1026	0.2699	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.1026	0.2699	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0154	0.0367	0.3223
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0405	0.1038	0.8978
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0065	0.0129	0.1062
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0052	0.0094	0.0348
Echinococcus granulosus	aminopeptidase N	0.05	0.1293	1
Toxoplasma gondii	aminopeptidase N, putative	0.0052	0.0094	0.0236
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0147	0.0349	0.3064
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0028	0.0031	0.0027
Brugia malayi	hypothetical protein	0.0147	0.0349	0.0466
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0095	0.0211	0.0975
Brugia malayi	hypothetical protein	0.0028	0.0031	0.0027
Plasmodium vivax	subtilisin-like protease 1	0.0182	0.0443	0.1545
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0095	0.0211	0.0781
Brugia malayi	TATA binding protein associated factor	0.0052	0.0094	0.0114
Trypanosoma brucei	aminopeptidase, putative	0.0052	0.0094	0.0348
Brugia malayi	Peptidase family M1 containing protein	0.0147	0.0349	0.0466
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0065	0.0129	0.0289
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0147	0.0349	0.1294
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0052	0.0094	0.0748
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0031	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0129	0.1024
Plasmodium falciparum	plasmepsin I	0.0065	0.0129	0.0366
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0211	0.1744
Entamoeba histolytica	aminopeptidase, putative	0.0147	0.0349	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0147	0.0349	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1155	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0052	0.0094	0.0236
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0065	0.0129	0.0366
Loa Loa (eye worm)	aminopeptidase N	0.0147	0.0349	0.2955
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Plasmodium falciparum	telomerase reverse transcriptase	0.1026	0.2699	1
Toxoplasma gondii	aminopeptidase n, putative	0.0052	0.0094	0.0236
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0147	0.0349	1
Brugia malayi	Pepsin A precursor	0.0028	0.0031	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0094	0.0721
Echinococcus multilocularis	aminopeptidase N	0.05	0.1293	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0052	0.0094	0.0348
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0052	0.0094	0.0748
Schistosoma mansoni	cathepsin D (A01 family)	0.0158	0.0377	0.332
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0147	0.0349	0.098
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Plasmodium falciparum	plasmepsin II	0.0065	0.0129	0.0366
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Trypanosoma brucei	Aminopeptidase M1, putative	0.0147	0.0349	0.1294
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0211	0.1744
Brugia malayi	Peptidase family M1 containing protein	0.05	0.1293	0.1769
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0147	0.0349	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0094	0.0721
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0052	0.0094	0.0348
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0052	0.0094	0.0236
Plasmodium vivax	plasmepsin IV, putative	0.0065	0.0129	0.0366
Plasmodium falciparum	plasmepsin IV	0.0065	0.0129	0.0366
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0028	0.0031	0.0177
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0052	0.0094	0.0748
Toxoplasma gondii	aminopeptidase N protein	0.0052	0.0094	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0031	0.0171
Trypanosoma cruzi	aminopeptidase, putative	0.0147	0.0349	0.1294
Loa Loa (eye worm)	aspartyl protease 6	0.0028	0.0031	0.0171

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 5.5	Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs	ChEMBL.	19010671
EC50 (functional)	= 5.8	Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs	ChEMBL.	19010671
Efficacy (functional)	<= 5 %	Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs relative to HU210	ChEMBL.	19010671
Efficacy (functional)	= 76 %	Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs relative to HU210	ChEMBL.	19010671
IC50 (ADMET)		Inhibition of CYP3A4	ChEMBL.	19010671
IC50 (ADMET)		Inhibition of CYP1A2.	ChEMBL.	19010671
IC50 (ADMET)		Inhibition of CYP2C9	ChEMBL.	19010671
IC50 (ADMET)		Inhibition of CYP2C19	ChEMBL.	19010671
IC50 (ADMET)		Inhibition of CYP2D6	ChEMBL.	19010671

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: CHEMBL480214

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 981476