TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.873 | Formula: C24H21Cl3N4O2S
H donors: 0 H acceptors: 4 LogP: 6.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)SCc1c(nn(c1c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl)c1nnc(o1)C(C)(C)C
InChi: 1S/C24H21Cl3N4O2S/c1-13(32)34-12-17-20(22-28-29-23(33-22)24(2,3)4)30-31(19-10-9-16(26)11-18(19)27)21(17)14-5-7-15(25)8-6-14/h5-11H,12H2,1-4H3
InChiKey: FRJVQJXNLGRRHJ-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
Rattus norvegicus	Cannabinoid CB1 receptor	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
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.01	0.3702	0.6587
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.562	0.562
Brugia malayi	eukaryotic initiation factor 4A	0.01	0.3702	0.3702
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Onchocerca volvulus		0.0118	0.562	1
Echinococcus granulosus	cathepsin l1	0.0081	0.1788	0.1788
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0118	0.562	1
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.01	0.3702	0.3702
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.01	0.3702	0.6587
Brugia malayi	Cathepsin L-like precursor	0.0081	0.1788	0.1788
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.01	0.3702	0.3702
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1788	0.1405
Echinococcus granulosus	cathepsin b	0.0162	1	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.562	0.5415
Onchocerca volvulus		0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Treponema pallidum	ATP-dependent RNA helicase	0.01	0.3702	0.5
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Onchocerca volvulus		0.0118	0.562	1
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Echinococcus granulosus	cathepsin l1	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Onchocerca volvulus	Cathepsin L homolog	0.0118	0.562	1
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Echinococcus multilocularis	cathepsin L cysteine protease	0.0118	0.562	0.562
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0067	0.0446	0.0446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Onchocerca volvulus		0.0118	0.562	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0118	0.562	0.5415
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1788	0.1405
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Plasmodium vivax	vivapain-2	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.1788	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0118	0.562	0.562
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.01	0.3702	0.6587
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.01	0.3702	0.6293
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.01	0.3702	0.6587
Loa Loa (eye worm)	hypothetical protein	0.0162	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Loa Loa (eye worm)	fibroinase	0.0118	0.562	0.5415
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0118	0.562	1
Plasmodium vivax	RNA helicase-1, putative	0.01	0.3702	0.6587
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0081	0.1788	0.1788
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0162	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Loa Loa (eye worm)	ctsf protein	0.0118	0.562	0.5415
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Onchocerca volvulus		0.0118	0.562	1
Echinococcus multilocularis	cysteine protease	0.0118	0.562	0.562
Echinococcus granulosus	cathepsin b	0.0162	1	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0118	0.562	1
Plasmodium vivax	vivapain-2	0.0118	0.562	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0162	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0118	0.562	1
Loa Loa (eye worm)	cysteine protease	0.0118	0.562	0.5415
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0067	0.0446	0.0794
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.01	0.3702	0.4994
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Brugia malayi	Papain family cysteine protease containing protein	0.0118	0.562	0.562
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.01	0.3702	0.6293
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0118	0.562	0.562
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.01	0.3702	0.6587
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0118	0.562	0.5415
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.01	0.3702	0.3702
Trypanosoma cruzi	cruzipain precursor, putative	0.0118	0.562	0.562
Schistosoma mansoni	cathepsin F (C01 family)	0.0118	0.562	0.562
Onchocerca volvulus		0.0118	0.562	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.1788	0.1788
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.3702	0.3408
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.1788	0.1788
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.01	0.3702	0.3702
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.01	0.3702	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0118	0.562	1
Entamoeba histolytica	cysteine protease, putative	0.0118	0.562	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.01	0.3702	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0067	0.0446	0.0794
Echinococcus granulosus	eukaryotic initiation factor 4A	0.01	0.3702	0.3702
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0067	0.0446	0.0446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Onchocerca volvulus		0.0118	0.562	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.01	0.3702	0.3702
Leishmania major	cysteine peptidase A (CPA)	0.0118	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Toxoplasma gondii	cathepsin CPL	0.0118	0.562	1
Onchocerca volvulus	Cathepsin F homolog	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.01	0.3702	0.6293
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1788	0.1405
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.01	0.3702	0.6587
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.562	1
Brugia malayi	cathepsin L-like precursor	0.0081	0.1788	0.1788
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.01	0.3702	0.3702
Echinococcus multilocularis	cathepsin L cysteine protease	0.0118	0.562	0.562
Echinococcus multilocularis	cysteine protease	0.0118	0.562	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.1788	0.3182
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.01	0.3702	0.3702
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.562	0.562
Brugia malayi	Cathepsin L-like precursor	0.0118	0.562	0.562
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.1788	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0081	0.1788	0.1788

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20.7 nM	Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry	ChEMBL.	18954042
IC50 (binding)	= 1480 nM	Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry	ChEMBL.	18954042

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: CHEMBL487171

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 989134