TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.559 | Formula: C21H25NO2S2
H donors: 1 H acceptors: 2 LogP: 2.96 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(C1CCC=C1C(=O)O)CCC=C(c1sccc1C)c1sccc1C
InChi: 1S/C21H25NO2S2/c1-14-9-12-25-19(14)17(20-15(2)10-13-26-20)7-5-11-22(3)18-8-4-6-16(18)21(23)24/h6-7,9-10,12-13,18H,4-5,8,11H2,1-3H3,(H,23,24)
InChiKey: RWAUWEYWTXUUHT-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
Mus musculus	solute carrier family 6 (neurotransmitter transporter, GABA), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 2, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K10420 dynein light chain Tctex-type 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent creatine transporter 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 3, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	solute carrier family 6 (neurotransmitter transporter, GABA), member 1	599 aa	605 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	histone deacetylase 11	0.0304	0.153	0.1583
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0434	0.4199	0.4199
Echinococcus granulosus	histone deacetylase 6	0.0643	0.8478	0.8478
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Schistosoma mansoni	histone deacetylase 4 5	0.0643	0.8478	0.8478
Loa Loa (eye worm)	hypothetical protein	0.0304	0.153	0.1583
Loa Loa (eye worm)	steroid hormone receptor	0.0434	0.4199	0.4345
Plasmodium vivax	histone deacetylase 1, putative	0.0701	0.9665	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0434	0.4199	0.4345
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0434	0.4199	0.4199
Brugia malayi	photoreceptor-specific nuclear receptor	0.0434	0.4199	0.4345
Onchocerca volvulus	Protein ultraspiracle homolog	0.0434	0.4199	1
Echinococcus multilocularis	FTZ F1 alpha	0.0434	0.4199	0.4199
Schistosoma mansoni	thyroid hormone receptor	0.0434	0.4199	0.4199
Schistosoma mansoni	histone deacetylase 1 2 3	0.0304	0.153	0.153
Echinococcus multilocularis	ecdysone induced protein 78C	0.0434	0.4199	0.4199
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0434	0.4199	0.4199
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0434	0.4199	0.4345
Trypanosoma cruzi	histone deacetylase, putative	0.0643	0.8478	0.8541
Loa Loa (eye worm)	histone deacetylase	0.0643	0.8478	0.8772
Schistosoma mansoni	nuclear hormone receptor	0.0434	0.4199	0.4199
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0434	0.4199	0.4199
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0434	0.4199	0.4199
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0434	0.4199	0.4345
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Brugia malayi	nuclear hormone receptor	0.0434	0.4199	0.4345
Brugia malayi	nuclear receptor NHR-88	0.0434	0.4199	0.4345
Echinococcus granulosus	histone deacetylase 6	0.0643	0.8478	0.8478
Schistosoma mansoni	histone deacetylase	0.0701	0.9665	0.9665
Brugia malayi	Histone deacetylase family protein	0.0643	0.8478	0.8772
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0434	0.4199	0.4199
Loa Loa (eye worm)	hypothetical protein	0.0339	0.2245	0.2323
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0434	0.4199	0.4345
Plasmodium falciparum	histone deacetylase 1	0.0701	0.9665	1
Brugia malayi	Steroid receptor seven-up type 2	0.0434	0.4199	0.4345
Brugia malayi	Histone deacetylase 1	0.0701	0.9665	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0434	0.4199	0.4345
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0434	0.4199	0.4199
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0434	0.4199	0.4199
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0434	0.4199	0.4199
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0434	0.4199	0.4199
Echinococcus multilocularis	histone deacetylase 6	0.0643	0.8478	0.8478
Brugia malayi	steroid hormone receptor	0.0434	0.4199	0.4345
Echinococcus granulosus	FTZ F1 alpha	0.0434	0.4199	0.4199
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0434	0.4199	0.4199
Brugia malayi	Nuclear hormone receptor-like 1	0.0434	0.4199	0.4345
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0434	0.4199	0.4199
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0434	0.4199	0.4345
Trypanosoma brucei	histone deacetylase 3	0.0643	0.8478	0.8541
Trypanosoma cruzi	histone deacetylase 1, putative	0.0701	0.9665	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0434	0.4199	0.4345
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0701	0.9665	0.5
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Echinococcus granulosus	histone deacetylase	0.0643	0.8478	0.8478
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0434	0.4199	0.4345
Onchocerca volvulus		0.0434	0.4199	1
Echinococcus multilocularis	histone deacetylase 8	0.0304	0.153	0.153
Toxoplasma gondii	histone deacetylase HDAC1	0.0643	0.8478	0.8541
Plasmodium vivax	histone deacetylase, putative	0.0643	0.8478	0.8541
Loa Loa (eye worm)	histone deacetylase 1	0.0701	0.9665	1
Schistosoma mansoni	coup transcription factor	0.0434	0.4199	0.4199
Loa Loa (eye worm)	histone deacetylase 11	0.0304	0.153	0.1583
Trypanosoma cruzi	histone deacetylase, putative	0.0643	0.8478	0.8541
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0434	0.4199	0.4345
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0434	0.4199	0.4345
Toxoplasma gondii	histone deacetylase HDAC3	0.0701	0.9665	1
Schistosoma mansoni	thyroid hormone receptor	0.0434	0.4199	0.4199
Loa Loa (eye worm)	histone deacetylase 3	0.0701	0.9665	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0434	0.4199	0.4345
Trypanosoma brucei	histone deacetylase 4	0.0643	0.8478	0.8541
Echinococcus granulosus	histone deacetylase 7	0.0643	0.8478	0.8478
Trypanosoma cruzi	histone deacetylase 1, putative	0.0701	0.9665	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Schistosoma mansoni	histone deacetylase	0.0701	0.9665	0.9665
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0434	0.4199	0.4345
Toxoplasma gondii	histone deacetylase HDAC2	0.0701	0.9665	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0434	0.4199	0.4199
Leishmania major	histone deacetylase, putative	0.0701	0.9665	1
Brugia malayi	ecdysteroid receptor	0.0434	0.4199	0.4345
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0701	0.9665	0.5
Schistosoma mansoni	histone deacetylase hda2	0.0304	0.153	0.153
Schistosoma mansoni	RAR-like nuclear receptor	0.0434	0.4199	0.4199
Onchocerca volvulus	Bile acid receptor homolog	0.0434	0.4199	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Echinococcus granulosus	histone deacetylase 3	0.0701	0.9665	0.9665
Echinococcus multilocularis	histone deacetylase 7	0.0643	0.8478	0.8478
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0434	0.4199	0.4345
Trypanosoma brucei	histone deacetylase, putative	0.0643	0.8478	0.8541
Echinococcus multilocularis	histone deacetylase 6	0.0643	0.8478	0.8478
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0434	0.4199	0.4345
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0434	0.4199	0.4199
Echinococcus granulosus	ecdysone induced protein 78C	0.0434	0.4199	0.4199
Trypanosoma brucei	histone deacetylase 1	0.0701	0.9665	1
Echinococcus granulosus	histone deacetylase 1	0.0701	0.9665	0.9665
Leishmania major	histone deacetylase, putative	0.0701	0.9665	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0434	0.4199	0.4199
Loa Loa (eye worm)	hypothetical protein	0.0701	0.9665	1
Giardia lamblia	Histone deacetylase	0.0701	0.9665	0.5
Loa Loa (eye worm)	hypothetical protein	0.0413	0.3767	0.3898
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0434	0.4199	0.4199
Trypanosoma cruzi	histone deacetylase, putative	0.0643	0.8478	0.8541
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0434	0.4199	0.4199
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0434	0.4199	0.4345
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0434	0.4199	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0434	0.4199	0.4199
Plasmodium vivax	histone deacetylase 2, putative	0.0643	0.8478	0.8541
Echinococcus multilocularis	histone deacetylase 3	0.0701	0.9665	0.9665
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0434	0.4199	0.4345
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0434	0.4199	0.4199
Brugia malayi	histone deacetylase 1 (HD1)	0.0701	0.9665	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.4199	0.4345
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0434	0.4199	0.4345
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0434	0.4199	0.4199
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0701	0.9665	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0434	0.4199	0.4345
Schistosoma mansoni	histone deacetylase 4 5	0.0643	0.8478	0.8478
Trichomonas vaginalis	histone deacetylase, putative	0.0701	0.9665	0.5
Echinococcus multilocularis	histone deacetylase	0.0643	0.8478	0.8478
Brugia malayi	histone deacetylase 3 (HD3)	0.0701	0.9665	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0643	0.8478	0.8772
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0434	0.4199	0.4345
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0434	0.4199	0.4345
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0434	0.4199	0.4199
Brugia malayi	Histone deacetylase family protein	0.0643	0.8478	0.8772
Echinococcus granulosus	histone deacetylase 8	0.0304	0.153	0.153
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0434	0.4199	0.4199
Echinococcus multilocularis	histone deacetylase 1	0.0701	0.9665	0.9665
Entamoeba histolytica	histone deacetylase, putative	0.0701	0.9665	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.23	Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	= 1.7	Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	= 17 uM	Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	= 50 uM	Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 300 uM	Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 300 uM	Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473

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: CHEMBL2326024

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 1727629