TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.807 | Formula: C16H17Cl3N2O3S2
H donors: 1 H acceptors: 2 LogP: 5.02 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)OCCN1CCC(C1)NS(=O)(=O)c1ccc(s1)Cl)Cl
InChi: 1S/C16H17Cl3N2O3S2/c17-11-1-2-13(18)14(9-11)24-8-7-21-6-5-12(10-21)20-26(22,23)16-4-3-15(19)25-16/h1-4,9,12,20H,5-8,10H2
InChiKey: ISKSUBAAYHUDJC-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	5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_145685	All targets in OG5_145685
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_145685	All targets in OG5_145685
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074

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
Plasmodium falciparum	alpha tubulin 2	0.0174	0.0789	0.034
Brugia malayi	tubulin alpha chain - mouse	0.0174	0.0789	0.034
Loa Loa (eye worm)	alpha-tubulin	0.0174	0.0789	0.2331
Echinococcus multilocularis	tubulin subunit beta	0.041	0.3386	0.2947
Echinococcus granulosus	peroxisome assembly protein 26	0.0174	0.0789	0.0178
Brugia malayi	Tubulin alpha chain	0.0174	0.0789	0.034
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0623	0.1839
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0174	0.0789	0.0178
Echinococcus granulosus	tubulin beta 1 chain	0.041	0.3386	0.2947
Giardia lamblia	Beta tubulin	0.041	0.3386	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331
Echinococcus multilocularis	tubulin alpha chain	0.0174	0.0789	0.0178
Trypanosoma brucei	alpha tubulin	0.0174	0.0789	0.034
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331
Giardia lamblia	Alpha-tubulin	0.0174	0.0789	0.034
Schistosoma mansoni	alpha tubulin	0.0174	0.0789	0.0493
Schistosoma mansoni	tubulin subunit alpha	0.0174	0.0789	0.0493
Echinococcus multilocularis	Tubulin beta 2C chain	0.041	0.3386	0.2947
Brugia malayi	beta-tubulin, identical	0.041	0.3386	1
Giardia lamblia	Beta tubulin	0.041	0.3386	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0466	0.4003	1
Echinococcus granulosus	Tubulin beta 2C chain	0.041	0.3386	0.2947
Loa Loa (eye worm)	tubulin beta-1 chain	0.041	0.3386	1
Echinococcus granulosus	tubulin epsilon chain	0.0165	0.0698	0.008
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Loa Loa (eye worm)	tubulin alpha chain	0.0174	0.0789	0.2331
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0174	0.0789	0.2331
Echinococcus granulosus	tubulin alpha 3 chain	0.0174	0.0789	0.0178
Loa Loa (eye worm)	tubulin beta-2A chain	0.041	0.3386	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus granulosus	tubulin subunit beta	0.041	0.3386	0.2947
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0174	0.0789	0.0178
Echinococcus multilocularis	tubulin alpha chain	0.0174	0.0789	0.0178
Toxoplasma gondii	alpha tubulin TUBA1	0.0174	0.0789	0.034
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Leishmania major	beta tubulin	0.041	0.3386	1
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0174	0.0789	0.0178
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0174	0.0789	0.2331
Trypanosoma cruzi	beta tubulin, putative	0.041	0.3386	1
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Schistosoma mansoni	alpha tubulin	0.0174	0.0789	0.0493
Echinococcus multilocularis	hypothetical protein	0.0174	0.0789	0.0178
Echinococcus multilocularis	beta tubulin	0.041	0.3386	0.2947
Loa Loa (eye worm)	beta-tubulin	0.041	0.3386	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0165	0.0698	0.008
Trypanosoma brucei	beta tubulin	0.041	0.3386	1
Loa Loa (eye worm)	tubulin gamma chain	0.0165	0.0698	0.2061
Trichomonas vaginalis	tubulin alpha chain, putative	0.041	0.3386	1
Brugia malayi	Tubulin alpha-2 chain	0.0174	0.0789	0.034
Echinococcus granulosus	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Echinococcus granulosus	beta tubulin	0.041	0.3386	0.2947
Trichomonas vaginalis	tubulin epsilon chain, putative	0.041	0.3386	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0174	0.0789	0.034
Leishmania major	beta tubulin	0.041	0.3386	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0174	0.0789	0.034
Trypanosoma cruzi	alpha tubulin, putative	0.0174	0.0789	0.034
Loa Loa (eye worm)	tubulin beta-4 chain	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha chain	0.0174	0.0789	0.0178
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Echinococcus granulosus	tubulin alpha chain	0.0174	0.0789	0.0178
Trypanosoma brucei	beta tubulin	0.041	0.3386	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0174	0.0789	0.0178
Trypanosoma brucei	beta tubulin	0.041	0.3386	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0165	0.0698	0.2061
Schistosoma mansoni	tubulin subunit alpha	0.0174	0.0789	0.0493
Echinococcus multilocularis	tubulin alpha chain	0.0174	0.0789	0.0178
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Echinococcus multilocularis	peroxisome assembly protein 26	0.0174	0.0789	0.0178
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331
Echinococcus multilocularis	Tubulin beta 2C chain	0.041	0.3386	0.2947
Schistosoma mansoni	tubulin subunit gamma	0.0165	0.0698	0.0222
Plasmodium vivax	tubulin beta chain, putative	0.041	0.3386	1
Trypanosoma brucei	beta tubulin	0.041	0.3386	1
Trypanosoma brucei	alpha tubulin	0.0174	0.0789	0.034
Trichomonas vaginalis	tubulin beta chain, putative	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha	0.0165	0.0698	0.008
Loa Loa (eye worm)	tubulin alpha chain	0.0174	0.0789	0.2331
Trypanosoma brucei	alpha tubulin	0.0174	0.0789	0.034
Loa Loa (eye worm)	BEN-1 protein	0.041	0.3386	1
Echinococcus granulosus	tubulin alpha chain	0.0174	0.0789	0.0178
Echinococcus granulosus	alpha tubulin	0.0174	0.0789	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0623	0.1839
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Schistosoma mansoni	alpha tubulin	0.0174	0.0789	0.0493
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha chain	0.0174	0.0789	0.0178
Leishmania major	beta tubulin	0.041	0.3386	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.041	0.3386	1
Leishmania major	beta tubulin	0.041	0.3386	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331
Toxoplasma gondii	alpha-tubulin I, putative	0.0174	0.0789	0.034
Echinococcus multilocularis	tubulin epsilon chain	0.0165	0.0698	0.008
Trichomonas vaginalis	tubulin epsilon chain, putative	0.041	0.3386	1
Brugia malayi	Tubulin alpha-2 chain	0.0174	0.0789	0.034
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Giardia lamblia	Alpha-tubulin	0.0174	0.0789	0.034
Echinococcus granulosus	Tubulin beta 2C chain	0.041	0.3386	0.2947
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	beta tubulin	0.041	0.3386	0.2947
Leishmania major	beta tubulin	0.041	0.3386	1
Entamoeba histolytica	tubulin family protein	0.041	0.3386	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.041	0.3386	0.2947
Echinococcus granulosus	Tubulin beta 2C chain	0.041	0.3386	0.2947
Trichomonas vaginalis	tubulin, putative	0.041	0.3386	1
Toxoplasma gondii	beta-tubulin, putative	0.041	0.3386	1
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Trichomonas vaginalis	tubulin alpha chain, putative	0.0165	0.0698	0.2061
Plasmodium vivax	tubulin alpha chain, putative	0.0174	0.0789	0.034
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.041	0.3386	0.2947
Echinococcus granulosus	tubulin alpha chain	0.0174	0.0789	0.0178
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Echinococcus multilocularis	tubulin gamma 1 chain	0.0165	0.0698	0.008
Echinococcus granulosus	tubulin alpha chain	0.0174	0.0789	0.0178
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Echinococcus granulosus	biogenic amine 5HT receptor	0.0466	0.4003	0.3605
Echinococcus granulosus	Tubulin beta 2C chain	0.041	0.3386	0.2947
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin subunit TubB	0.0174	0.0789	0.0178
Echinococcus granulosus	tubulin alpha 1C chain	0.0174	0.0789	0.0178
Echinococcus multilocularis	Tubulin beta 2C chain	0.041	0.3386	0.2947
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Brugia malayi	alpha-tubulin	0.0174	0.0789	0.034
Leishmania major	beta tubulin	0.041	0.3386	1
Trypanosoma brucei	alpha tubulin	0.0174	0.0789	0.034
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.041	0.3386	0.2947
Echinococcus granulosus	tubulin alpha	0.0165	0.0698	0.008
Entamoeba histolytica	tubulin family protein	0.041	0.3386	1
Loa Loa (eye worm)	alpha-tubulin	0.0174	0.0789	0.2331
Echinococcus multilocularis	tubulin beta 1 chain	0.041	0.3386	0.2947
Toxoplasma gondii	beta tubulin	0.041	0.3386	1
Loa Loa (eye worm)	BEN-1 protein	0.041	0.3386	1
Plasmodium falciparum	alpha tubulin 1	0.0174	0.0789	0.034
Giardia lamblia	Beta tubulin	0.041	0.3386	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0174	0.0789	0.0178
Schistosoma mansoni	tubulin subunit alpha	0.0174	0.0789	0.0493
Echinococcus granulosus	tubulin subunit TubB	0.0174	0.0789	0.0178
Schistosoma mansoni	tubulin subunit epsilon	0.0165	0.0698	0.0222
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0466	0.4003	0.3605
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Trichomonas vaginalis	tubulin gamma chain, putative	0.0165	0.0698	0.2061
Echinococcus granulosus	beta tubulin	0.041	0.3386	0.2947
Echinococcus granulosus	Tubulin beta 2C chain	0.041	0.3386	0.2947
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Loa Loa (eye worm)	tubulin beta chain	0.041	0.3386	1
Leishmania major	beta tubulin	0.041	0.3386	1
Leishmania major	alpha tubulin	0.0174	0.0789	0.034
Echinococcus granulosus	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Echinococcus granulosus	tubulin alpha chain	0.0174	0.0789	0.0178
Toxoplasma gondii	beta-1 tubulin, putative	0.041	0.3386	1
Plasmodium falciparum	tubulin beta chain	0.041	0.3386	1
Leishmania major	beta tubulin	0.041	0.3386	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0174	0.0789	0.0178
Echinococcus granulosus	Tubulin alpha 1 chain	0.0174	0.0789	0.0178
Echinococcus granulosus	tubulin beta 4A class IVa	0.041	0.3386	0.2947
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0174	0.0789	0.2331
Brugia malayi	tubulin alpha-2 chain	0.0174	0.0789	0.034
Plasmodium vivax	tubulin alpha chain, putative	0.0174	0.0789	0.034
Schistosoma mansoni	tubulin subunit beta	0.041	0.3386	0.8175
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0174	0.0789	0.2331
Brugia malayi	Tubulin beta-1 chain	0.041	0.3386	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0789	0.2331
Trichomonas vaginalis	tubulin beta chain, putative	0.0174	0.0789	0.2331

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 58 nM	Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr	ChEMBL.	22926225
Ki (binding)	= 78 nM	Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr	ChEMBL.	22926225
Ki (binding)	= 225 nM	Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr	ChEMBL.	22926225
Ki (binding)	= 717 nM	Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr	ChEMBL.	22926225

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: CHEMBL2159475

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 1722908