TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.419 | Formula: C18H19FN2O2S
H donors: 0 H acceptors: 2 LogP: 2.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCn1cc(c2c1ccc(c2)F)S(=O)(=O)c1ccccc1)C
InChi: 1S/C18H19FN2O2S/c1-20(2)10-11-21-13-18(16-12-14(19)8-9-17(16)21)24(22,23)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChiKey: AZRDEVBTTFJBNM-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 6, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_145685	All targets in OG5_145685
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_145685	All targets in OG5_145685

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
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0066	0.0106	0.0205
Loa Loa (eye worm)	dihydrofolate reductase	0.0477	0.1925	0.3854
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1003	0.4248	0.8513
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.2304	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0066	0.0106	0.0205
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0105	0.0281	0.0556
Schistosoma mansoni	adapter molecule crk	0.0066	0.0106	0.0212
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1648	0.7099	0.7015
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0066	0.0106	0.0205
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0075	0.0147	0.0288
Loa Loa (eye worm)	SRC-1	0.0075	0.0147	0.0288
Schistosoma mansoni	tyrosine kinase	0.0075	0.0147	0.0295
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.2304	1	1
Schistosoma mansoni	tyrosine kinase	0.0075	0.0147	0.0295
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0075	0.0147	0.0288
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1648	0.7099	0.7015
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0075	0.0147	0.0288
Chlamydia trachomatis	dihydrofolate reductase	0.0477	0.1925	0.1691
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1648	0.7099	0.7015
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Echinococcus multilocularis	NCK adaptor protein	0.0066	0.0106	0.0205
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.2304	1	1
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.2304	1	1
Brugia malayi	thymidylate synthase	0.1171	0.4989	1
Brugia malayi	Phosphoglycerate kinase	0.0105	0.0281	0.0556
Brugia malayi	Tyrosine-protein kinase abl-1	0.0075	0.0147	0.0288
Echinococcus granulosus	c src tyrosine kinase	0.0075	0.0147	0.0288
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0477	0.1925	0.2298
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.2304	1	1
Brugia malayi	SRC-1	0.0075	0.0147	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0106	0.0205
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.1724	0.7435	1
Schistosoma mansoni	phosphoglycerate kinase	0.0105	0.0281	0.0563
Trichomonas vaginalis	conserved hypothetical protein	0.0557	0.2277	1
Brugia malayi	Dihydrofolate reductase	0.0477	0.1925	0.3854
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0075	0.0147	0.0288
Schistosoma mansoni	growth factor receptor-bound protein	0.0066	0.0106	0.0212
Echinococcus multilocularis	c src tyrosine kinase	0.0075	0.0147	0.0288
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0075	0.0147	0.0288
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0075	0.0147	0.0288
Onchocerca volvulus		0.1171	0.4989	1
Loa Loa (eye worm)	thymidylate synthase	0.1171	0.4989	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1171	0.4989	0.4844
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0105	0.0281	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0075	0.0147	0.0288
Echinococcus granulosus	tm gpcr rhodopsin	0.1003	0.4248	0.8513
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1171	0.4989	0.6581
Mycobacterium tuberculosis	Hypothetical protein	0.0557	0.2277	0.2789
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Schistosoma mansoni	phosphoglycerate kinase	0.0105	0.0281	0.0563
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0075	0.0147	0.0295
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0075	0.0147	0.0288
Echinococcus multilocularis	dihydrofolate reductase	0.0477	0.1925	0.3854
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0557	0.2277	0.2927
Schistosoma mansoni	tyrosine kinase	0.0043	0.0004	0.0007
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1648	0.7099	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0075	0.0147	0.0288
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0477	0.1925	0.1691
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.2304	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0075	0.0147	0.0288
Echinococcus multilocularis	thymidylate synthase	0.1171	0.4989	1
Brugia malayi	dihydrofolate reductase family protein	0.0477	0.1925	0.3854
Brugia malayi	Sex muscle abnormal protein 5	0.0066	0.0106	0.0205
Echinococcus granulosus	NCK adaptor protein	0.0066	0.0106	0.0205
Schistosoma mansoni	nck2/grb4	0.0066	0.0106	0.0212
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.2304	1	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1171	0.4989	1
Schistosoma mansoni	tyrosine kinase	0.0075	0.0147	0.0295
Giardia lamblia	Phosphoglycerate kinase	0.0105	0.0281	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0066	0.0106	0.0205
Mycobacterium ulcerans	thymidylate synthase	0.1171	0.4989	0.4844
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0075	0.0147	0.0288
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0477	0.1925	0.1691
Brugia malayi	hypothetical protein	0.0557	0.2277	0.4559
Schistosoma mansoni	dihydrofolate reductase	0.0477	0.1925	0.3858
Echinococcus granulosus	phosphoglycerate kinase 1	0.0105	0.0281	0.0556
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1648	0.7099	1
Echinococcus granulosus	thymidylate synthase	0.1171	0.4989	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0066	0.0106	0.0212
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0075	0.0147	0.0288
Echinococcus granulosus	growth factor receptor bound protein 2	0.0066	0.0106	0.0205
Schistosoma mansoni	tyrosine kinase	0.0043	0.0004	0.0007
Brugia malayi	Variant SH3 domain containing protein	0.0066	0.0106	0.0205
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0075	0.0147	0.0288
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0075	0.0147	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0281	0.0556
Echinococcus granulosus	dihydrofolate reductase	0.0477	0.1925	0.3854
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0066	0.0106	0.0212
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1648	0.7099	1
Schistosoma mansoni	tyrosine kinase	0.0075	0.0147	0.0295
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0075	0.0147	0.0288

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 44 nM	Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells	ChEMBL.	15482912
Ki (binding)	= 44 nM	Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells	ChEMBL.	15482912

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

No external resources registered for this compound

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 326523