TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.435 | Formula: C19H26N4O3
H donors: 2 H acceptors: 3 LogP: 2.54 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(CCCC1)CNC(=O)c1nc(n2c1cccc2)N1CCOCC1
InChi: 1S/C19H26N4O3/c24-14-19(6-2-3-7-19)13-20-17(25)16-15-5-1-4-8-23(15)18(21-16)22-9-11-26-12-10-22/h1,4-5,8,24H,2-3,6-7,9-14H2,(H,20,25)
InChiKey: XRNVQLCWOMNTOJ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Rattus norvegicus	Cannabinoid CB1 receptor	Starlite/ChEMBL	References
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

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 %
Loa Loa (eye worm)	neuropeptide F receptor	Cannabinoid CB2 receptor	360 aa	348 aa	24.7 %
Echinococcus multilocularis	allatostatin A receptor	Cannabinoid CB2 receptor	360 aa	342 aa	22.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cannabinoid CB2 receptor	360 aa	311 aa	20.6 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cannabinoid CB2 receptor	360 aa	370 aa	23.5 %
Echinococcus multilocularis	neuropeptide receptor	Cannabinoid CB2 receptor	360 aa	299 aa	24.7 %
Echinococcus granulosus	neuropeptide receptor	Cannabinoid CB2 receptor	360 aa	337 aa	24.0 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	297 aa	21.9 %
Onchocerca volvulus	Phospholipase d-related homolog	Cannabinoid CB2 receptor	360 aa	309 aa	23.3 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	389 aa	21.1 %
Echinococcus granulosus	allatostatin A receptor	Cannabinoid CB2 receptor	360 aa	363 aa	22.9 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	330 aa	20.9 %
Onchocerca volvulus		Cannabinoid CB2 receptor	360 aa	327 aa	19.6 %
Schistosoma mansoni	opsin-like receptor	Cannabinoid CB2 receptor	360 aa	314 aa	22.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cannabinoid CB2 receptor	360 aa	370 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.6776	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Loa Loa (eye worm)	MBOAT family protein	0.0159	0.0099	0.0099
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0944	0.1274	0.1274
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.1713	0.2425	0.2425
Brugia malayi	Hhat protein	0.0159	0.0099	0.0099
Loa Loa (eye worm)	hhat protein	0.0159	0.0099	0.0099
Echinococcus multilocularis	sterol O acyltransferase 1	0.0159	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0159	0.0099	0.0099
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.038	0.0429	0.0429
Echinococcus multilocularis	alpha 1,3 mannosyl glycoprotein	0.057	0.0713	0.0713
Loa Loa (eye worm)	hypothetical protein	0.057	0.0713	0.0713
Leishmania major	hypothetical protein, unknown function,protein, unknown function	0.038	0.0429	0.1421
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0159	0.0099	0.0099
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0159	0.0099	0.0099
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0944	0.1274	0.5
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.1713	0.2425	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0159	0.0099	0.0099
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0159	0.0099	0.0099
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0159	0.0099	0.0099
Brugia malayi	MBOAT family protein	0.0159	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Brugia malayi	GNT-I family protein	0.057	0.0713	0.0713
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0159	0.0099	0.0099
Mycobacterium ulcerans	hypothetical protein	0.038	0.0429	0.5
Loa Loa (eye worm)	hhat protein	0.0159	0.0099	0.0099
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0944	0.1274	0.1274
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.038	0.0429	0.0429
Brugia malayi	MBOAT family protein	0.0159	0.0099	0.0099
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0159	0.0099	0.0099
Echinococcus granulosus	sterol O acyltransferase 1	0.0159	0.0099	0.0099
Entamoeba histolytica	hypothetical protein	0.0159	0.0099	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0159	0.0099	0.0099
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0159	0.0099	0.0099
Toxoplasma gondii	mono- or diacylglycerol acyltransferase	0.038	0.0429	0.1421
Brugia malayi	Glycosylation related protein 12, isoform	0.0193	0.015	0.015
Toxoplasma gondii	dgat2l1-prov protein	0.1713	0.2425	1
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0159	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0193	0.015	0.015
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0159	0.0099	0.0099
Brugia malayi	diacylglycerol acyltransferase	0.0944	0.1274	0.1274
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.1713	0.2425	0.2425
Treponema pallidum	alginate O-acetylation protein (algI)	0.0159	0.0099	0.5
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0159	0.0099	0.0099
Brugia malayi	MBOAT family protein	0.0159	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Entamoeba histolytica	hypothetical protein, conserved	0.0159	0.0099	0.5
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Trichomonas vaginalis	conserved hypothetical protein	0.0283	0.0285	0.4072
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0944	0.1274	0.5052
Schistosoma mansoni	sterol O-acyltransferase 1	0.0159	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0099	0.0099
Echinococcus granulosus	alpha 13 mannosyl glycoprotein	0.057	0.0713	0.0713
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0159	0.0099	0.0099
Schistosoma mansoni	hypothetical protein	0.038	0.0429	0.0429
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0159	0.0099	0.0099
Onchocerca volvulus		0.1713	0.2425	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0159	0.0099	0.0099
Brugia malayi	MBOAT family protein	0.0159	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0159	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.6776	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Loa Loa (eye worm)	hypothetical protein	0.0785	0.1037	0.1037
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.6776	1	1
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.1713	0.2425	1
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0159	0.0099	0.0099
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Leishmania major	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Leishmania major	diacylglycerol acyltransferase, putative	0.1713	0.2425	1
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.1713	0.2425	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.0204	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0464	0.0556	1
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0159	0.0099	0.0099
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.6776	1	1
Brugia malayi	MBOAT family protein	0.0159	0.0099	0.0099
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0159	0.0099	0.0099
Leishmania major	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0159	0.0099	0.0099
Loa Loa (eye worm)	MBOAT family protein	0.0159	0.0099	0.0099
Schistosoma mansoni	zinc finger protein	0.0159	0.0099	0.0099
Toxoplasma gondii	diacylglycerol acyltransferase	0.038	0.0429	0.1421
Loa Loa (eye worm)	hypothetical protein	0.057	0.0713	0.0713
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0159	0.0099	0.5
Schistosoma mansoni	hypothetical protein	0.0159	0.0099	0.0099
Brugia malayi	diacylglycerol acyltransferase family protein	0.1713	0.2425	0.2425
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Schistosoma mansoni	alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase	0.057	0.0713	0.0713
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0944	0.1274	0.1274
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.038	0.0429	0.1421
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0944	0.1274	0.5052
Entamoeba histolytica	vacuolar protein sorting 26	0.0159	0.0099	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0159	0.0099	0.0099
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0944	0.1274	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0944	0.1274	0.1274
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0159	0.0099	0.5
Toxoplasma gondii	hypothetical protein	0.0181	0.0133	0.0145
Toxoplasma gondii	Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	0.0193	0.015	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0099	0.0099

Activities

Activity type	Activity value	Assay description	Source	Reference
Emax (functional)	= 87 %	Agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level relative to control	ChEMBL.	21420860
Emax (functional)	= 99 %	Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level relative to control	ChEMBL.	21420860
IC50 (functional)	= 33 nM	Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level	ChEMBL.	21420860
IC50 (functional)	= 58 nM	Agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level	ChEMBL.	21420860
IC50 (functional)	> 17000 nM	Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level	ChEMBL.	21420860
IC50 (functional)	> 17000 nM	Agonist activity at rat CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level	ChEMBL.	21420860

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: CHEMBL1760939

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 1525249