TDR Targets

Basic information

Technical information

TDR Targets ID: 15818
Name: 2-benzo[b][1]benzothiepin-6-ylsulfanyl-N,N-di methylethanamine
MW: 313.48 | Formula: C18H19NS2
H donors: 0 H acceptors: 0 LogP: 4.75 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCSC1=Cc2ccccc2Sc2c1cccc2)C
InChi: 1S/C18H19NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,11-12H2,1-2H3
InChiKey: VOEHVCNOLCEKGF-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

2-benzo[b][1]benzothiepin-6-ylsulfanyl-N,N-dimethyl-ethanamine
2-(6-benzo[b][1]benzothiepinylthio)-N,N-dimethylethanamine
2-(benzo[b][1]benzothiepin-6-ylthio)ethyl-dimethyl-amine

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
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0018	0.0192	0.0192
Schistosoma mansoni	c4b-binding protein beta chain	0.0012	0.0038	0.0038
Onchocerca volvulus		0.0018	0.0192	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.0192	0.0192
Echinococcus granulosus	C type lectin domian containing protein	0.0012	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0064	0.0064
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0013	0.0064	0.0064
Brugia malayi	Cation transporter family protein	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0012	0.0038	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Echinococcus multilocularis	c4b binding protein beta chain	0.0012	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Loa Loa (eye worm)	glutamate receptor	0.0013	0.0064	0.0064
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Schistosoma mansoni	serine/threonine protein kinase	0.045	1	1
Brugia malayi	Cation transporter family protein	0.0018	0.0192	0.0192
Echinococcus multilocularis	glycine receptor subunit beta	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Trichomonas vaginalis	CMGC family protein kinase	0.045	1	0.5
Echinococcus granulosus	glycine receptor subunit beta	0.0018	0.0192	0.0192
Giardia lamblia	Kinase, CMGC MAPK	0.045	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0018	0.0192	0.0192
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	ACC-1 protein	0.0018	0.0192	0.0192
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0018	0.0192	0.0192
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0018	0.0192	0.0192
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0018	0.0192	0.0192
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.045	1	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0018	0.0192	0.0192
Echinococcus granulosus	glycine receptor subunit beta	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Brugia malayi	Receptor family ligand binding region containing protein	0.0013	0.0064	0.0064
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0183	0.3934	0.3934
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Onchocerca volvulus		0.0012	0.0038	0.1958
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.045	1	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0018	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Entamoeba histolytica	hypothetical protein	0.001	0	0.5
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0018	0.0192	0.0192
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0018	0.0192	0.0192
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.045	1	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0018	0.0192	0.0192
Brugia malayi	excitatory GABA receptor EXP-1A	0.0018	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0018	0.0192	0.0192
Plasmodium falciparum	apical sushi protein	0.0012	0.0038	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0018	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.045	1	0.5
Brugia malayi	Cation transporter family protein	0.0018	0.0192	0.0192
Trichomonas vaginalis	CMGC family protein kinase	0.045	1	0.5
Onchocerca volvulus		0.0018	0.0192	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Brugia malayi	Sushi domain	0.0012	0.0038	0.0038
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0018	0.0192	0.0192
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0018	0.0192	0.0192
Onchocerca volvulus	Putative nachr subunit	0.0018	0.0192	1
Echinococcus granulosus	mitogen activated protein kinase	0.045	1	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0188	0.404	0.404
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0013	0.0064	0.0064
Echinococcus granulosus	mitogen activated protein kinase 3	0.045	1	1
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0018	0.0192	0.0192
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.045	1	0.5
Onchocerca volvulus		0.0012	0.0038	0.1958
Schistosoma mansoni	metabotropic glutamate receptor	0.0013	0.0064	0.0064
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0018	0.0192	0.0192
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0012	0.0038	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Brugia malayi	pregnancy-associated plasma protein-A	0.0012	0.0038	0.0038
Brugia malayi	GCC2 and GCC3 family protein	0.0012	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.0192	0.0192
Brugia malayi	metabotropic glutamate receptor type 2	0.0013	0.0064	0.0064
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.045	1	0.5
Onchocerca volvulus		0.0012	0.0038	0.1958
Onchocerca volvulus		0.0012	0.0038	0.1958
Onchocerca volvulus		0.0012	0.0038	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Echinococcus granulosus	nAChR subunit	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0018	0.0192	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Echinococcus multilocularis	mitogen activated protein kinase	0.045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Echinococcus granulosus	c4b binding protein beta chain	0.0012	0.0038	0.0038
Loa Loa (eye worm)	LGC-31 protein	0.0018	0.0192	0.0192
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.045	1	0.5
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0012	0.0038	0.0038
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0018	0.0192	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0013	0.0064	0.0064
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0013	0.0064	0.0064
Onchocerca volvulus		0.0012	0.0038	0.1958
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Onchocerca volvulus		0.0012	0.0038	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0064	0.0064
Trichomonas vaginalis	CMGC family protein kinase	0.045	1	0.5
Echinococcus multilocularis	C type lectin domian containing protein	0.0012	0.0038	0.0038
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0018	0.0192	0.0192
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.045	1	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.045	1	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0018	0.0192	0.0192
Plasmodium vivax	apical sushi protein, putative	0.0012	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0018	0.0192	0.0192
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.0192	0.0192
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.0192	0.0192
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0018	0.0192	0.0192
Trypanosoma brucei	protein kinase, putative	0.045	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0038	0.0038
Onchocerca volvulus		0.0018	0.0192	1
Echinococcus multilocularis	nAChR subunit	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0012	0.0038	0.1958
Echinococcus multilocularis	mitogen activated protein kinase 3	0.045	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Schistosoma mansoni	nAChR subunit	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.045	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0018	0.0192	0.0192
Onchocerca volvulus		0.0018	0.0192	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0018	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0012	0.0038	0.0038

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 10 mg kg-1	Antidepressant activity was determined for potentiation of head twitching induced by 5-hydroxytryptophan(5-HTP) after intraperitoneal administration in pargyline-pretreated rats	ChEMBL.	6128417
ED50 (functional)	> 20 mg kg-1	Antidepressant activity was determined to prevent tetrabenazine-induced ptosis(TBZ) after oral administration in mice	ChEMBL.	6128417
ED50 (functional)	> 20 mg kg-1	Antidepressant activity was determined to prevent tetrabenazine-induced ptosis(TBZ) after oral administration in mice	ChEMBL.	6128417
ED50 (functional)	> 25 mg kg-1	Analgesic activity was determined for delay in response to noxious heat stimuli after subcutaneous administration in mice, in tail flick assay	ChEMBL.	6128417
ED50 (functional)	> 25 mg kg-1	Analgesic activity was determined for delay in response to noxious heat stimuli after subcutaneous administration in mice, in tail flick assay	ChEMBL.	6128417
Inhibition (functional)	= 64 %	Analgesic activity was determined for inhibition of phenyl-p-quinone-induced writhing (PQW) after subcutaneous administration in mice	ChEMBL.	6128417
Inhibition (functional)	= 64 %	Analgesic activity was determined for inhibition of phenyl-p-quinone-induced writhing (PQW) after subcutaneous administration in mice	ChEMBL.	6128417

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: CHEMBL428538
PubChem: 12794940

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 15818