TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.904 | Formula: C21H20ClNO7S
H donors: 3 H acceptors: 5 LogP: 2.41 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H]1O[C@@H](c2ccc(c(c2)Cc2ncc(s2)c2ccco2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C21H20ClNO7S/c1-28-21(27)20-18(26)16(24)17(25)19(30-20)10-4-5-12(22)11(7-10)8-15-23-9-14(31-15)13-3-2-6-29-13/h2-7,9,16-20,24-26H,8H2,1H3/t16-,17-,18+,19+,20+/m1/s1
InChiKey: AYBPPTQVTACQNX-SLHNCBLASA-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 5 (sodium/glucose cotransporter), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sodium:glucose cotransporter	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus multilocularis	sodium:glucose cotransporter 2	Get druggable targets OG5_127197	All targets in OG5_127197
Schistosoma japonicum	ko:K03307 solute:Na+ symporter, SSS family, putative	Get druggable targets OG5_127197	All targets in OG5_127197
Schistosoma japonicum	Sodium/myo-inositol cotransporter, putative	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus granulosus	sodium:glucose cotransporter 2	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus multilocularis	solute carrier family 5	Get druggable targets OG5_127197	All targets in OG5_127197
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus granulosus	sodium:myo inositol cotransporter	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus multilocularis	sodium:myo inositol cotransporter	Get druggable targets OG5_127197	All targets in OG5_127197
Schistosoma mansoni	inositol transporter	Get druggable targets OG5_127197	All targets in OG5_127197
Schistosoma mansoni	inositol transporter	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus granulosus	solute carrier family 5	Get druggable targets OG5_127197	All targets in OG5_127197

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
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0114	0.504	0.5
Entamoeba histolytica	cysteine synthase A, putative	0.0114	0.504	0.5
Schistosoma mansoni	inositol transporter	0.0181	1	1
Trypanosoma cruzi	serine sulfhydrylase	0.0114	0.504	0.5
Trypanosoma cruzi	serine sulfhydrylase	0.0114	0.504	0.5
Schistosoma mansoni	cysteine synthase	0.0114	0.504	0.504
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0181	1	1
Toxoplasma gondii	pyridoxal-phosphate dependent superfamily protein	0.0114	0.504	1
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5
Leishmania major	cystathionine beta-synthase	0.0114	0.504	0.5
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5
Echinococcus granulosus	solute carrier family 5	0.0181	1	1
Trypanosoma cruzi	cysteine synthase, putative	0.0114	0.504	0.5
Trypanosoma brucei	cystathionine beta-synthase, putative	0.0114	0.504	0.5
Trypanosoma cruzi	serine sulfhydrylase	0.0114	0.504	0.5
Trypanosoma cruzi	cystathionine beta-synthase	0.0114	0.504	0.5
Mycobacterium tuberculosis	Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A)	0.0114	0.504	0.5
Schistosoma mansoni	inositol transporter	0.0181	1	1
Trypanosoma cruzi	cysteine synthase, putative	0.0114	0.504	0.5
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0181	1	1
Mycobacterium leprae	Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450)	0.0114	0.504	0.5
Trypanosoma cruzi	cystathionine beta-synthase	0.0114	0.504	0.5
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5
Entamoeba histolytica	cysteine synthase A, putative	0.0114	0.504	0.5
Echinococcus multilocularis	solute carrier family 5	0.0181	1	1
Onchocerca volvulus		0.0046	0	0.5
Entamoeba histolytica	cysteine synthase A, putative	0.0114	0.504	0.5
Trypanosoma cruzi	serine sulfhydrylase	0.0114	0.504	0.5
Trypanosoma cruzi	cystathionine beta-synthase	0.0114	0.504	0.5
Brugia malayi	cbs-prov protein	0.0114	0.504	1
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5
Mycobacterium ulcerans	cysteine synthase a CysK1	0.0114	0.504	0.5
Mycobacterium tuberculosis	Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B)	0.0114	0.504	0.5
Trichomonas vaginalis	threonine synthase, putative	0.0114	0.504	0.5
Schistosoma mansoni	cysteine synthase	0.0114	0.504	0.504
Loa Loa (eye worm)	cbs-prov protein	0.0114	0.504	1
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0181	1	1
Mycobacterium tuberculosis	Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450)	0.0114	0.504	0.5
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0181	1	1
Trichomonas vaginalis	threonine synthase, putative	0.0114	0.504	0.5
Toxoplasma gondii	CBS family protein	0.0114	0.504	1
Leishmania major	cysteine synthase	0.0114	0.504	0.5
Mycobacterium leprae	PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A)	0.0114	0.504	0.5
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0114	0.504	0.5
Mycobacterium ulcerans	cystathionine beta-synthase	0.0114	0.504	0.5
Mycobacterium ulcerans	cysteine synthase B	0.0114	0.504	0.5
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0114	0.504	0.5
Brugia malayi	Pyridoxal-phosphate dependent enzyme family protein	0.0114	0.504	1
Trichomonas vaginalis	cysteine synthase, putative	0.0114	0.504	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 59.1 nM	Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting	ChEMBL.	21193308

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: CHEMBL1642525

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 1464430