TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.434 | Formula: C17H22N2O2S
H donors: 0 H acceptors: 3 LogP: 2.84 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCS(=O)(=O)c1ccc2c(c1)nc(n2CC1CC1)C1CCC1
InChi: 1S/C17H22N2O2S/c1-2-22(20,21)14-8-9-16-15(10-14)18-17(13-4-3-5-13)19(16)11-12-6-7-12/h8-10,12-13H,2-7,11H2,1H3
InChiKey: BYWVJEKWPQCEED-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

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
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0036	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0336	0.093
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2189	0.6052
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0336	0.093
Echinococcus granulosus	tar DNA binding protein	0.0071	0.3617	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0336	0.093
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.1987	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0336	0.093
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.3617	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0041	0.1987	0.5492
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1987	0.5492
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0336	0.093
Schistosoma mansoni	hypothetical protein	0.004	0.1925	0.5321
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0336	0.093
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0336	0.093
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.1925	0.5321
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0336	0.093
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2189	0.6052
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2189	0.6052
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3617	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2189	0.6052
Brugia malayi	RNA binding protein	0.0071	0.3617	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.1987	0.5
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0036	0.01
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0336	1
Brugia malayi	nuclear hormone receptor	0.0012	0.0336	0.093
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.1987	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0336	0.093
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0336	0.093
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0336	0.093
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0336	0.093
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0036	0.01
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0336	0.093
Onchocerca volvulus		0.0012	0.0336	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0336	0.093
Brugia malayi	TAR-binding protein	0.0071	0.3617	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0336	0.093
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.1987	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0036	0.01
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0336	0.093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0336	0.093
Brugia malayi	hypothetical protein	0.004	0.1925	0.5321
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0336	0.093
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0336	0.093
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0336	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.1925	0.5321
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.3617	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.1925	0.5321
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3617	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0336	0.093
Echinococcus granulosus	ubiquitin specific protease 41	0.0041	0.1987	0.5492
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2189	0.6052
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0336	0.093
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0336	0.093
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0336	0.093
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0036	0.01
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.3617	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0336	0.093
Echinococcus multilocularis	ubiquitin specific protease 41	0.0041	0.1987	0.5492
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.3617	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0036	0.01
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0041	0.1987	0.5492
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.1987	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3617	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2189	0.6052
Schistosoma mansoni	coup transcription factor	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0336	0.093
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0336	0.093
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0036	0.01
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0336	0.093
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0336	0.093
Brugia malayi	steroid hormone receptor	0.0012	0.0336	0.093
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0041	0.1987	0.5492
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0036	0.01
Brugia malayi	hypothetical protein	0.0006	0.0036	0.01
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0036	0.01
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0336	0.093
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0336	0.093
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0041	0.1987	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2189	0.6052
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.1987	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0336	0.093
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3617	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0041	0.1987	0.5492
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3617	1
Brugia malayi	ecdysteroid receptor	0.0012	0.0336	0.093
Loa Loa (eye worm)	RNA binding protein	0.0071	0.3617	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0336	0.093
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0336	0.093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0336	0.093
Brugia malayi	nuclear receptor RXR	0.0006	0.0036	0.01
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0336	0.093
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0336	0.093
Brugia malayi	hypothetical protein	0.0006	0.0036	0.01
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0336	0.093
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0186	1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2189	0.6052
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0041	0.1987	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0336	0.093
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0036	0.01
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.1987	0.5492
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0036	0.01
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0041	0.1987	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2189	0.6052
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0336	0.093
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0336	0.093
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0036	0.01
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0336	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0336	0.093
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0336	0.093
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0336	0.093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0336	0.093
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0336	0.093
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0041	0.1987	0.5492
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0336	0.093
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.1987	0.5492

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 82 nM	Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release	ChEMBL.	21669533

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: CHEMBL1800172

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 1087492