TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.556 | Formula: C21H23N3O3S2
H donors: 0 H acceptors: 2 LogP: 6.37 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSC(=S)N1CC2(CCCCC2)CO/C/1=N\c1ccc(c2c1cccc2)[N+](=O)[O-]
InChi: 1S/C21H23N3O3S2/c1-29-20(28)23-13-21(11-5-2-6-12-21)14-27-19(23)22-17-9-10-18(24(25)26)16-8-4-3-7-15(16)17/h3-4,7-10H,2,5-6,11-14H2,1H3/b22-19-
InChiKey: DEELNHPAZIFZKZ-QOCHGBHMSA-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
Loa Loa (eye worm)	hypothetical protein	0.0229	0.3192	0.3708
Schistosoma mansoni	lamin	0.0026	0.018	0.0162
Brugia malayi	intermediate filament protein	0.0026	0.018	0.0209
Schistosoma mansoni	vesicular amine transporter	0.0194	0.2669	0.2656
Brugia malayi	jmjC domain containing protein	0.0057	0.0638	0.0741
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0018	0.0021
Schistosoma mansoni	microtubule-associated protein tau	0.0688	1	1
Onchocerca volvulus		0.0594	0.8607	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0018	0.0021
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.0638	0.0621
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0015	0.0018	0.5
Schistosoma mansoni	lamin	0.0026	0.018	0.0162
Brugia malayi	hypothetical protein	0.0229	0.3192	0.3708
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.3192	0.318
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0173	0.0201
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.0638	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0026	0.018	0.0209
Brugia malayi	jmjC domain containing protein	0.0015	0.0018	0.0021
Brugia malayi	MH2 domain containing protein	0.0116	0.1509	0.1753
Onchocerca volvulus		0.0047	0.0486	0.0363
Echinococcus multilocularis	microtubule associated protein 2	0.0688	1	1
Brugia malayi	Abnormal catecholamine distribution protein 1	0.0194	0.2669	0.3101
Loa Loa (eye worm)	hypothetical protein	0.0594	0.8607	1
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0638	0.0621
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0638	0.0621
Brugia malayi	jmjC domain containing protein	0.0057	0.0638	0.0741
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0471	0.6782	0.6776
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.3192	0.318
Echinococcus granulosus	lamin	0.0026	0.018	0.0162
Brugia malayi	hypothetical protein	0.0594	0.8607	1
Brugia malayi	jmjC domain containing protein	0.0015	0.0018	0.0021
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0015	0.0018	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0486	0.0564
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0015	0.0018	0.5
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0471	0.6782	0.7834
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0638	0.0621
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0638	0.0741
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0471	0.6782	0.7879
Echinococcus granulosus	intermediate filament protein	0.0026	0.018	0.0162
Echinococcus granulosus	lamin dm0	0.0026	0.018	0.0162
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.0638	0.0621
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0015	0.0018	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.0471	0.6782	0.6776
Leishmania major	hypothetical protein, conserved	0.0015	0.0018	0.5
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0471	0.6782	0.7879
Brugia malayi	jmjC domain containing protein	0.0015	0.0018	0.0021
Schistosoma mansoni	hypothetical protein	0.0047	0.0486	0.0469
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.018	0.0209
Echinococcus multilocularis	musashi	0.0026	0.018	0.0162
Plasmodium vivax	JmjC domain containing protein	0.0015	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0018	0.0021
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0015	0.0018	0.5
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0486	0.0469
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	0.0194	0.2669	0.3101
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.018	0.0209
Brugia malayi	jmjC domain containing protein	0.0015	0.0018	0.0021
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0018	0.0021
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.018	0.0209
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1509	0.1753
Schistosoma mansoni	vesicular acetylcholine transporter	0.0471	0.6782	0.6776
Echinococcus multilocularis	lamin dm0	0.0026	0.018	0.0162
Echinococcus multilocularis	lamin	0.0026	0.018	0.0162
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0015	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0018	0.0021
Echinococcus granulosus	synaptic vesicular amine transporter	0.0194	0.2669	0.2656
Echinococcus multilocularis	synaptic vesicular amine transporter	0.0194	0.2669	0.2656
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.0638	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0018	0.0021
Schistosoma mansoni	intermediate filament proteins	0.0026	0.018	0.0162
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1509	0.1753

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.4 nM	Binding affinity to human CB2 receptor	ChEMBL.	18977140
Ki (binding)	= 14 nM	Binding affinity to human CB1 receptor	ChEMBL.	18977140

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: CHEMBL519635

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 1018381