TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.605 | Formula: C24H34F3N3O4S
H donors: 0 H acceptors: 4 LogP: 4.27 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COCC(=O)N1CCC(CC1)Cn1c2ccc(cc2nc1C(C)(C)C)S(=O)(=O)CCCC(F)(F)F
InChi: 1S/C24H34F3N3O4S/c1-23(2,3)22-28-19-14-18(35(32,33)13-5-10-24(25,26)27)6-7-20(19)30(22)15-17-8-11-29(12-9-17)21(31)16-34-4/h6-7,14,17H,5,8-13,15-16H2,1-4H3
InChiKey: WJIGHUGYXGIACQ-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
Entamoeba histolytica	cysteine proteinase, putative	0.0178	0.0476	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Entamoeba histolytica	cysteine proteinase, putative	0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Onchocerca volvulus		0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0178	0.0476	0.1991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Plasmodium vivax	vivapain-2	0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Loa Loa (eye worm)	fibroinase	0.0254	0.1495	0.107
Trypanosoma cruzi	cysteine peptidase, putative	0.0254	0.1495	0.1495
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0885	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0254	0.1495	0.1495
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	0.2389	0.2389
Schistosoma mansoni	cathepsin F (C01 family)	0.0178	0.0476	0.0476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Echinococcus granulosus	cathepsin l1	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Brugia malayi	Papain family cysteine protease containing protein	0.0254	0.1495	0.1495
Trypanosoma cruzi	cruzipain precursor, putative	0.0254	0.1495	0.1495
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Onchocerca volvulus		0.0254	0.1495	1
Onchocerca volvulus	Cathepsin F homolog	0.0254	0.1495	1
Entamoeba histolytica	cysteine protease, putative	0.0254	0.1495	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0254	0.1495	0.1495
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1495	0.107
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0254	0.1495	0.107
Onchocerca volvulus		0.0254	0.1495	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0885	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0178	0.0476	0.1991
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0885	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0254	0.1495	1
Loa Loa (eye worm)	cathepsin B	0.032	0.2389	0.2009
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Echinococcus granulosus	cathepsin l1	0.0178	0.0476	0.0476
Brugia malayi	Cathepsin L-like precursor	0.0178	0.0476	0.0476
Giardia lamblia	Cathepsin B precursor	0.032	0.2389	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0254	0.1495	0.107
Brugia malayi	cathepsin L-like precursor	0.0178	0.0476	0.0476
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Onchocerca volvulus		0.0254	0.1495	1
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Echinococcus granulosus	cathepsin b	0.0885	1	1
Loa Loa (eye worm)	cysteine protease	0.0254	0.1495	0.107
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.032	0.2389	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0254	0.1495	0.1495
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Onchocerca volvulus		0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase C (CPC)	0.032	0.2389	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Trypanosoma cruzi	cysteine peptidase, putative	0.0254	0.1495	0.1495
Onchocerca volvulus		0.0254	0.1495	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0178	0.0476	0.0476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0254	0.1495	0.6259
Giardia lamblia	Cathepsin B precursor	0.032	0.2389	0.5
Giardia lamblia	Cathepsin B precursor	0.032	0.2389	0.5
Brugia malayi	Cathepsin L-like precursor	0.0178	0.0476	0.0476
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0254	0.1495	1
Loa Loa (eye worm)	hypothetical protein	0.0885	1	1
Echinococcus multilocularis	cathepsin b	0.0885	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0885	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.032	0.2389	0.2389
Echinococcus multilocularis	cathepsin L cysteine protease	0.0254	0.1495	0.1495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Entamoeba histolytica	cysteine proteinase, putative	0.0254	0.1495	1
Loa Loa (eye worm)	ctsf protein	0.0254	0.1495	0.107
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0885	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Echinococcus multilocularis	cathepsin b	0.0885	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.032	0.2389	1
Echinococcus granulosus	cathepsin b	0.0885	1	1
Plasmodium vivax	vivapain-2	0.0254	0.1495	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1495	0.6259
Echinococcus multilocularis	cysteine protease	0.0254	0.1495	0.1495
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0178	0.0476	0.0476
Echinococcus multilocularis	cysteine protease	0.0254	0.1495	0.1495
Trypanosoma cruzi	cysteine peptidase, putative	0.0254	0.1495	0.1495
Onchocerca volvulus	Cathepsin L homolog	0.0254	0.1495	1
Onchocerca volvulus		0.0254	0.1495	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0254	0.1495	0.1495
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0254	0.1495	0.1495
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1495	0.6259
Toxoplasma gondii	cathepsin B	0.032	0.2389	1
Onchocerca volvulus	Cathepsin L homolog	0.0254	0.1495	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0254	0.1495	0.1495

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1585 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: CHEMBL1950921

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 1597435