TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.492 | Formula: C21H24N2O2S
H donors: 0 H acceptors: 1 LogP: 4.79 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCSc1nc(c(n1CC)c1ccc(cc1)OC)c1ccc(cc1)OC
InChi: 1S/C21H24N2O2S/c1-5-23-20(16-9-13-18(25-4)14-10-16)19(22-21(23)26-6-2)15-7-11-17(24-3)12-8-15/h7-14H,5-6H2,1-4H3
InChiKey: KRRLHDNIOOIIBY-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

No curated genes were found associated with this compound

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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1267	0.1267
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1267	0.1267
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0338	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0035	0.0035
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0338	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0035	0.0035
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0035	0.0035
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0035	0.0035
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0035	0.0035
Echinococcus multilocularis	Protein lozenge	0.0059	0.1788	0.1788
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0338	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0035	0.0035
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0338	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1267	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0338	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0338	0.5
Echinococcus multilocularis	protein cereblon	0.0292	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0035	0.0035
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0035	0.0035
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0035	0.0035
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0338	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0338	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0292	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0035	0.0035
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1267	0.1236
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0035	0.0035
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0035	0.0035
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0009	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1267	0.1267
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0035	0.0035
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0035	0.0035
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0035	0.0035
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0035	0.0035
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0035	0.0035
Echinococcus granulosus	protein cereblon	0.0292	1	1
Schistosoma mansoni	hypothetical protein	0.0292	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0338	0.0304
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0035	0.0035
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0338	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0035	0.0035
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0035	0.0035
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0338	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0338	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.0338	0.0338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1267	0.1267
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0035	0.0035
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0035	0.0035
Loa Loa (eye worm)	runx1	0.0059	0.1788	0.1759
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0035	0.0035
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0035	0.0035
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1267	0.1236
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0035	0.0035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1267	0.1267
Schistosoma mansoni	ap endonuclease	0.0018	0.0338	0.0338
Onchocerca volvulus	Protein cereblon homolog	0.0292	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0338	0.0304
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0338	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0035	0.0035
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0035	0.0035
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0035	0.0035
Schistosoma mansoni	lozenge	0.0059	0.1788	0.1788
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0035	0.0035
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1267	0.1267
Schistosoma mansoni	coup transcription factor	0.001	0.0035	0.0035
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0338	0.0338
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0338	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0035	0.0035
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0338	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0338	0.0338

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -9 %	Percent change in nonimmune L16 inflammatory leisions in rat adjuvant-induced arthritis at 50 mg/kg	ChEMBL.	4032421
Change (functional)	= -8 %	Percent change in immune R16 inflammatory leisions in rat adjuvant-induced arthritis at 50 mg/kg	ChEMBL.	4032421
Change (functional)	= -6 %	Percent change in nonimmune L3 inflammatory leisions in rat adjuvant-induced arthritis at 50 mg/kg	ChEMBL.	4032421
Change (functional)	= 65 %	Immunoregulatory activity against mouse contact sensitivity was evaluated as percent change	ChEMBL.	4032421
Change (functional)	= 65 %	Immunoregulatory activity against mouse contact sensitivity was evaluated as percent change	ChEMBL.	4032421

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: CHEMBL17397

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 18708