TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.58 | Formula: C22H33N3O4S
H donors: 0 H acceptors: 4 LogP: 2.41 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCCS(=O)(=O)c1ccc2c(c1)nc(n2CC1CCN(CC1)C(=O)C)C(C)(C)C
InChi: 1S/C22H33N3O4S/c1-16(26)24-10-8-17(9-11-24)15-25-20-7-6-18(30(27,28)13-12-29-5)14-19(20)23-21(25)22(2,3)4/h6-7,14,17H,8-13,15H2,1-5H3
InChiKey: FEVKIXALEHGMMS-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
Toxoplasma gondii	flavodoxin domain-containing protein	0.0451	0.4806	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0806	0.8828	1
Toxoplasma gondii	ferredoxin NADP+ oxidoreductase FNR	0.0103	0.0862	0.1794
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0103	0.0862	0.5
Brugia malayi	flavodoxin family protein	0.0348	0.3634	0.3634
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Mycobacterium tuberculosis	Probable oxidoreductase	0.0103	0.0862	0.5
Schistosoma mansoni	hypothetical protein	0.0371	0.3897	0.3321
Toxoplasma gondii	NADH-cytochrome b5 reductase 1, putative	0.0103	0.0862	0.1794
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0348	0.3634	0.3634
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Plasmodium vivax	flavodoxin domain containing protein	0.0806	0.8828	0.8828
Trypanosoma cruzi	nitrate reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0909	1	1
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0103	0.0862	0.0862
Schistosoma mansoni	diflavin oxidoreductase	0.0451	0.4806	0.4316
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0806	0.8828	0.8159
Toxoplasma gondii	flavodoxin domain-containing protein	0.0451	0.4806	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0909	1	1
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0909	1	1
Leishmania major	NADH-dependent fumarate reductase-like protein	0.0103	0.0862	0.0862
Trypanosoma brucei	oxidoreductase-protein, putative	0.0103	0.0862	0.0862
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0103	0.0862	0.0862
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.1186	0.1186
Mycobacterium tuberculosis	Probable monooxygenase	0.0103	0.0862	0.5
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.1186	0.1186
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0103	0.0862	0.0862
Trypanosoma cruzi	p450 reductase, putative	0.0103	0.0862	0.0862
Entamoeba histolytica	type A flavoprotein, putative	0.0348	0.3634	0.5
Mycobacterium tuberculosis	Possible oxygenase	0.0103	0.0862	0.5
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Leishmania major	hypothetical protein, conserved	0.0348	0.3634	0.3634
Schistosoma mansoni	hypothetical protein	0.0371	0.3897	0.3321
Trichomonas vaginalis	sulfite reductase, putative	0.0909	1	1
Leishmania major	cytochrome-b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0909	1	1
Onchocerca volvulus		0.0103	0.0862	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0458	0.4884	0.4402
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Echinococcus granulosus	methionine synthase reductase	0.0561	0.6056	0.5684
Leishmania major	p450 reductase, putative	0.0909	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0909	1	1
Giardia lamblia	Hypothetical protein	0.0806	0.8828	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0561	0.6056	0.6056
Plasmodium vivax	ferredoxin--NADP reductase, putative	0.0103	0.0862	0.0862
Brugia malayi	FAD binding domain containing protein	0.0561	0.6056	0.6056
Treponema pallidum	flavodoxin	0.0348	0.3634	1
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	nitrate reductase, putative	0.0103	0.0862	0.0862
Plasmodium falciparum	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	reductase, putative	0.0103	0.0862	0.0862
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0909	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0909	1	1
Leishmania major	cytochrome P450 reductase, putative	0.0806	0.8828	0.8828
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Leishmania major	nitrate reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Loa Loa (eye worm)	diaphorase	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Loa Loa (eye worm)	flavodoxin family protein	0.0348	0.3634	0.3634
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0909	1	1
Loa Loa (eye worm)	hypothetical protein	0.0909	1	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0348	0.3634	0.3634
Trypanosoma brucei	NADH-cytochrome b5 reductase-like protein	0.0103	0.0862	0.0862
Entamoeba histolytica	type A flavoprotein, putative	0.0348	0.3634	0.5
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0103	0.0862	0.5
Trypanosoma cruzi	p450 reductase, putative	0.0909	1	1
Brugia malayi	diaphorase	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0348	0.3634	0.3634
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Schistosoma mansoni	cytochrome P450 reductase	0.0909	1	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0348	0.3634	0.3634
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Plasmodium falciparum	ferredoxin--NADP reductase	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Leishmania major	oxidoreductase-like protein	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0909	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0348	0.3634	0.5
Echinococcus granulosus	geminin	0.0371	0.3897	0.3321
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0348	0.3634	0.3634
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0348	0.3634	0.3634
Echinococcus multilocularis	geminin	0.0371	0.3897	0.3321
Plasmodium vivax	hypothetical protein, conserved	0.0348	0.3634	0.3634
Brugia malayi	FAD binding domain containing protein	0.0909	1	1
Trypanosoma cruzi	oxidoreductase-protein, putative	0.0103	0.0862	0.0862
Leishmania major	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0103	0.0862	0.0862
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0909	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0909	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0348	0.3634	0.5
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0103	0.0862	0.0862
Entamoeba histolytica	type A flavoprotein, putative	0.0348	0.3634	0.5
Leishmania major	cytochrome-b5 reductase, putative	0.0103	0.0862	0.0862
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0909	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0909	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0561	0.6056	0.5684
Plasmodium vivax	oxidoreductase NAD-binding domain containing protein	0.0103	0.0862	0.0862
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0103	0.0862	0.0862
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0909	1	1
Echinococcus multilocularis	methionine synthase reductase	0.0561	0.6056	0.5684
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0909	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0909	1	1
Brugia malayi	MH2 domain containing protein	0.0132	0.1186	0.1186
Chlamydia trachomatis	sulfite reductase	0.0561	0.6056	1
Leishmania major	reductase, putative	0.0103	0.0862	0.0862

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 26 nM	Agonist activity at human CB2 receptor	ChEMBL.	22130134
EC50 (functional)	> 10000 nM	Agonist activity at human CB1 receptor	ChEMBL.	22130134

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: CHEMBL1950929

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 1568122