TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.936 | Formula: C24H29ClO7
H donors: 4 H acceptors: 4 LogP: 2.71 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)Cc1cc([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1Cl)CCCO2
InChi: 1S/C24H29ClO7/c1-2-30-15-7-5-13(6-8-15)10-14-11-17(23-16(19(14)25)4-3-9-31-23)24-22(29)21(28)20(27)18(12-26)32-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3/t18-,20-,21+,22-,24+/m1/s1
InChiKey: NXWGDZKFMHUYGA-YVTYUBGGSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sodium:glucose cotransporter 2	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
Schistosoma japonicum	ko:K03307 solute:Na+ symporter, SSS family, putative	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:glucose cotransporter 2	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	solute carrier family 5	Get druggable targets OG5_127197	All targets in OG5_127197
Echinococcus granulosus	sodium:glucose cotransporter	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 multilocularis	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
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0268	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.078	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0268	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0068	0.1438	0.1438
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0363	1	1
Toxoplasma gondii	melibiase subfamily protein	0.0118	0.2892	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0268	1
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0068	0.0869
Schistosoma mansoni	inositol transporter	0.0363	1	1
Schistosoma mansoni	inositol transporter	0.0363	1	1
Echinococcus granulosus	high affinity choline transporter 1	0.0093	0.2162	0.2162
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.1438	0.3337
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0167	0.4309	0.4309
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0049	0.0898	0.3106
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0268	0.0621
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0157
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0268	1
Brugia malayi	Sodium:solute symporter family protein	0.0093	0.2162	0.5018
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0268	1
Schistosoma mansoni	high-affinity choline transporter	0.0093	0.2162	0.2162
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0167	0.4309	0.4309
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0118	0.2892	0.2892
Schistosoma mansoni	sodium/solute symporter	0.0093	0.2162	0.2162
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0268	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0167	0.4309	1
Echinococcus granulosus	solute carrier family 5	0.0363	1	1
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0363	1	1
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0118	0.2892	0.2892
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0268	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0162	0.4174	0.4174
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2162	0.5018
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0049	0.0898	0.3106
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0268	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.1438	0.1438
Brugia malayi	Melibiase family protein	0.0079	0.1754	0.4071
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0093	0.2162	0.2162
Echinococcus multilocularis	solute carrier family 5	0.0363	1	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0049	0.0898	1
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0	0.5
Loa Loa (eye worm)	acetyltransferase	0.0167	0.4309	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0068	0.1438	0.1438
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0268	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0045	0.078	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0268	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2162	0.5018
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0157
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0118	0.2892	0.2892
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1754	0.4071
Echinococcus granulosus	lysine specific demethylase 5A	0.0068	0.1438	0.1438
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0268	0.0621
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0079	0.1754	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0068	0.0754
Brugia malayi	GH02984p	0.0093	0.2162	0.5018
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.078	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0268	0.0621
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0079	0.1754	0.1754
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0079	0.1754	0.1754
Onchocerca volvulus		0.0093	0.2162	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.1438	0.1438
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0068	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0157
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0049	0.0898	0.0898
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0268	0.5
Brugia malayi	jmjC domain containing protein	0.0068	0.1438	0.3337
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0268	0.0621
Brugia malayi	jmjC domain containing protein	0.0068	0.1438	0.3337
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0068	0.139
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0093	0.2162	0.7477
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0268	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0118	0.2892	0.2892
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0118	0.2892	0.2892
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0363	1	1
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0018	0	0.5
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0157
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0068	0.1438	0.1438
Echinococcus multilocularis	high affinity choline transporter 1	0.0093	0.2162	0.2162
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0118	0.2892	0.2892
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0363	1	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0118	0.2892	0.2892
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.1438	0.1438
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0093	0.2162	0.2162
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0268	0.0621

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.55 nM	BindingDB_Patents: Inhibition Assay. For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 2002771