TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.588 | Formula: C23H33F2N3O3S
H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCC2(CC1)CC2
InChi: 1S/C23H33F2N3O3S/c1-2-16-32(30,31)28-14-12-27(13-15-28)23(10-8-22(6-7-22)9-11-23)17-26-21(29)20-18(24)4-3-5-19(20)25/h3-5H,2,6-17H2,1H3,(H,26,29)
InChiKey: PVKOWPOYMKXJLS-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	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium-dependent proline transporter, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin transporter	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	633 aa	616 aa	38.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Trichomonas vaginalis	tubulin gamma chain, putative	0.0134	0.253	0.1672
Schistosoma mansoni	alpha tubulin	0.0187	0.6028	0.6028
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0111	0.103	0.103
Trypanosoma brucei	alpha tubulin	0.0187	0.6028	0.4682
Loa Loa (eye worm)	alpha-tubulin	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0187	0.6028	0.5571
Schistosoma mansoni	tubulin subunit alpha	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin alpha chain	0.0187	0.6028	0.6028
Brugia malayi	Tubulin alpha-2 chain	0.0187	0.6028	0.6028
Echinococcus multilocularis	tubulin alpha 1C chain	0.0187	0.6028	0.6028
Schistosoma mansoni	tubulin subunit alpha	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Echinococcus granulosus	tubulin alpha chain	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin alpha 1C chain	0.0187	0.6028	0.6028
Schistosoma mansoni	alpha tubulin	0.0187	0.6028	0.6028
Trypanosoma brucei	alpha tubulin	0.0187	0.6028	0.4682
Toxoplasma gondii	alpha-tubulin I, putative	0.0187	0.6028	0.4682
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Trypanosoma brucei	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Echinococcus multilocularis	tubulin alpha chain	0.0187	0.6028	0.6028
Entamoeba histolytica	tubulin alpha-1 chain	0.0187	0.6028	0.4682
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin alpha chain	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0187	0.6028	0.5571
Echinococcus multilocularis	tubulin alpha 3 chain	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin subunit TubB	0.0187	0.6028	0.6028
Echinococcus multilocularis	peroxisome assembly protein 26	0.0187	0.6028	0.6028
Echinococcus granulosus	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Echinococcus multilocularis	hypothetical protein	0.0187	0.6028	0.6028
Toxoplasma gondii	alpha tubulin TUBA1	0.0187	0.6028	0.4682
Echinococcus multilocularis	tubulin gamma 1 chain	0.0134	0.253	0.253
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Loa Loa (eye worm)	tubulin gamma chain	0.0134	0.253	0.253
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus granulosus	tubulin epsilon chain	0.0134	0.253	0.253
Loa Loa (eye worm)	tubulin alpha 2	0.0129	0.2192	0.2192
Echinococcus granulosus	tubulin alpha 1C chain	0.0187	0.6028	0.6028
Plasmodium falciparum	alpha tubulin 1	0.0187	0.6028	0.4682
Giardia lamblia	Alpha-tubulin	0.0187	0.6028	0.4682
Echinococcus granulosus	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Brugia malayi	alpha-tubulin	0.0187	0.6028	0.6028
Brugia malayi	tubulin alpha-2 chain	0.0187	0.6028	0.6028
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus granulosus	tubulin gamma 1 chain	0.0134	0.253	0.253
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Schistosoma mansoni	tubulin subunit alpha	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin alpha	0.0134	0.253	0.253
Echinococcus multilocularis	tubulin alpha chain	0.0187	0.6028	0.6028
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Loa Loa (eye worm)	tubulin alpha chain	0.0187	0.6028	0.6028
Entamoeba histolytica	tubulin alpha chain, putative	0.0187	0.6028	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.0187	0.6028	0.6028
Echinococcus granulosus	alpha tubulin	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Echinococcus multilocularis	tubulin alpha	0.0134	0.253	0.253
Loa Loa (eye worm)	tubulin alpha 2	0.0129	0.2192	0.2192
Echinococcus granulosus	tubulin alpha 3 chain	0.0187	0.6028	0.6028
Echinococcus multilocularis	tubulin alpha 3 chain	0.0187	0.6028	0.6028
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Brugia malayi	tubulin alpha chain - mouse	0.0187	0.6028	0.6028
Echinococcus granulosus	peroxisome assembly protein 26	0.0187	0.6028	0.6028
Plasmodium vivax	tubulin alpha chain, putative	0.0187	0.6028	0.4682
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Loa Loa (eye worm)	tubulin alpha chain	0.0187	0.6028	0.6028
Loa Loa (eye worm)	alpha-tubulin	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin alpha chain, putative	0.0134	0.253	0.1672
Schistosoma mansoni	tubulin subunit gamma	0.0134	0.253	0.253
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Loa Loa (eye worm)	hypothetical protein	0.0111	0.103	0.103
Loa Loa (eye worm)	hypothetical protein	0.0187	0.6028	0.6028
Echinococcus multilocularis	tubulin alpha chain	0.0187	0.6028	0.6028
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0129	0.2192	0.2192
Echinococcus granulosus	tubulin alpha chain	0.0187	0.6028	0.6028
Plasmodium vivax	tubulin alpha chain, putative	0.0187	0.6028	0.4682
Schistosoma mansoni	alpha tubulin	0.0187	0.6028	0.6028
Trypanosoma brucei	alpha tubulin	0.0187	0.6028	0.4682
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin beta chain, putative	0.0187	0.6028	0.5571
Trichomonas vaginalis	tubulin gamma chain, putative	0.0134	0.253	0.1672
Trypanosoma cruzi	alpha tubulin, putative	0.0187	0.6028	0.4682
Schistosoma mansoni	tubulin subunit epsilon	0.0134	0.253	0.253
Echinococcus multilocularis	tubulin subunit TubB	0.0187	0.6028	0.6028
Plasmodium falciparum	alpha tubulin 2	0.0187	0.6028	0.4682
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0187	0.6028	0.5571
Giardia lamblia	Alpha-tubulin	0.0187	0.6028	0.4682
Echinococcus multilocularis	tubulin epsilon chain	0.0134	0.253	0.253
Echinococcus granulosus	tubulin alpha chain	0.0187	0.6028	0.6028
Brugia malayi	Tubulin alpha-2 chain	0.0187	0.6028	0.6028
Echinococcus granulosus	tubulin alpha 3 chain	0.0187	0.6028	0.6028
Brugia malayi	Tubulin alpha chain	0.0187	0.6028	0.6028
Echinococcus granulosus	Tubulin alpha 1 chain	0.0187	0.6028	0.6028
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0129	0.2192	0.1296
Leishmania major	alpha tubulin	0.0187	0.6028	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.0187	0.6028	0.6028
Echinococcus multilocularis	tubulin alpha 1C chain	0.0187	0.6028	0.6028
Brugia malayi	Tubulin gamma chain	0.0134	0.253	0.253
Loa Loa (eye worm)	hypothetical protein	0.0129	0.2192	0.2192

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 162 nM	Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay	ChEMBL.	23380375

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: CHEMBL2324487

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 1726637