TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.883 | Formula: C22H25ClO6
H donors: 4 H acceptors: 4 LogP: 2.96 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@]2(Oc3c(C2)cc(c(c3)Cl)Cc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C22H25ClO6/c1-2-12-3-5-13(6-4-12)7-14-8-15-10-22(28-17(15)9-16(14)23)21(27)20(26)19(25)18(11-24)29-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChiKey: NFZPVCJATUZNDG-BDHVOXNPSA-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 1	Starlite/ChEMBL	References
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
Schistosoma mansoni	inositol transporter	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
Echinococcus multilocularis	sodium:glucose cotransporter 2	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	sodium:glucose cotransporter 2	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
Echinococcus multilocularis	solute carrier family 5	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	expressed protein	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	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
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0161	0.0621
Schistosoma mansoni	carbonic anhydrase	0.0027	0.0151	0.0069
Schistosoma mansoni	lamin	0.0028	0.0167	0.0086
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0206	0.0125
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0418	0.0339
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0167	0.0086
Echinococcus granulosus	sodium:glucose cotransporter	0.0363	0.4411	0.4365
Echinococcus granulosus	carbonic anhydrase	0.0027	0.0151	0.0069
Leishmania major	carbonic anhydrase-like protein	0.0119	0.1314	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0119	0.1314	0.508
Echinococcus multilocularis	carbonic anhydrase	0.0027	0.0151	0.0069
Trichomonas vaginalis	set domain proteins, putative	0.0249	0.2971	1
Onchocerca volvulus		0.0093	0.0982	0.2905
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0082	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0206	0.0125
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0027	0.0151	0.0582
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0082	0.0316
Toxoplasma gondii	hypothetical protein	0.0027	0.0151	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0982	0.3795
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0119	0.1314	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0167	0.0646
Schistosoma mansoni	inositol transporter	0.0363	0.4411	0.4365
Echinococcus multilocularis	high affinity choline transporter 1	0.0093	0.0982	0.0908
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0082	0.0316
Echinococcus multilocularis	geminin	0.0178	0.2071	0.2005
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0418	0.0339
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0082	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0418	0.1616
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0206	0.0125
Schistosoma mansoni	hypothetical protein	0.0027	0.0151	0.0069
Echinococcus multilocularis	carbonic anhydrase	0.0027	0.0151	0.0069
Brugia malayi	GH02984p	0.0093	0.0982	0.3795
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0418	0.0339
Plasmodium falciparum	carbonic anhydrase	0.0027	0.0151	1
Echinococcus granulosus	carbonic anhydrase	0.0027	0.0151	0.0069
Echinococcus multilocularis	solute carrier family 5	0.0363	0.4411	0.4365
Brugia malayi	Pre-SET motif family protein	0.0219	0.2587	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0119	0.1314	1
Echinococcus multilocularis	musashi	0.0028	0.0167	0.0086
Schistosoma mansoni	sodium/solute symporter	0.0093	0.0982	0.0908
Schistosoma mansoni	high-affinity choline transporter	0.0093	0.0982	0.0908
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0206	0.0125
Echinococcus granulosus	solute carrier family 5	0.0363	0.4411	0.4365
Plasmodium vivax	SET domain protein, putative	0.0031	0.0206	1
Echinococcus granulosus	lamin dm0	0.0028	0.0167	0.0086
Schistosoma mansoni	carbonic anhydrase-related	0.0027	0.0151	0.0069
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0093	0.0982	0.0908
Brugia malayi	Sodium:solute symporter family protein	0.0093	0.0982	0.3795
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0219	0.2587	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0119	0.1314	0.508
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0418	0.0339
Schistosoma mansoni	lamin	0.0028	0.0167	0.0086
Schistosoma mansoni	hypothetical protein	0.0178	0.2071	0.2005
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0167	0.0646
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0027	0.0151	0.0582
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0206	0.1378
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0082	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0206	0.0125
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0027	0.0151	0.0582
Echinococcus granulosus	lamin	0.0028	0.0167	0.0086
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0167	0.0646
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0206	0.0125
Schistosoma mansoni	carbonic anhydrase-related	0.0027	0.0151	0.0069
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0363	0.4411	0.4365
Onchocerca volvulus		0.0031	0.0206	0.0137
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0363	0.4411	0.4365
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0119	0.1314	0.1243
Echinococcus granulosus	intermediate filament protein	0.0028	0.0167	0.0086
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0027	0.0151	0.0582
Echinococcus granulosus	high affinity choline transporter 1	0.0093	0.0982	0.0908
Schistosoma mansoni	carbonic anhydrase-related	0.0027	0.0151	0.0069
Brugia malayi	Pre-SET motif family protein	0.0031	0.0206	0.0795
Echinococcus multilocularis	lamin dm0	0.0028	0.0167	0.0086
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0027	0.0151	0.0582
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0093	0.0982	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0167	0.0646
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0363	0.4411	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0206	0.0795
Schistosoma mansoni	hypothetical protein	0.0178	0.2071	0.2005
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0151	0.0582
Loa Loa (eye worm)	carbonic anhydrase 3	0.0119	0.1314	0.508
Echinococcus multilocularis	carbonic anhydrase	0.0027	0.0151	0.0069
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0206	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0151	0.0582
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0119	0.1314	0.508
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0027	0.0151	0.0582
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0082	0.5
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0093	0.0982	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0082	0.5
Echinococcus granulosus	carbonic anhydrase II	0.0119	0.1314	0.1243
Echinococcus multilocularis	lamin	0.0028	0.0167	0.0086
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.0082	0.5
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0363	0.4411	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0982	0.3795
Echinococcus granulosus	carbonic anhydrase	0.0027	0.0151	0.0069
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0418	0.0339
Echinococcus granulosus	geminin	0.0178	0.2071	0.2005
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0418	0.1616
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0151	0.0582
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0418	0.0339
Brugia malayi	intermediate filament protein	0.0028	0.0167	0.0646
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0119	0.1314	0.1243
Onchocerca volvulus		0.0249	0.2971	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0119	0.1314	1
Echinococcus multilocularis	carbonic anhydrase II	0.0119	0.1314	0.1243
Schistosoma mansoni	inositol transporter	0.0363	0.4411	0.4365
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0191	0.011
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0418	0.0339

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.6 nM	Inhibition of human SGLT2 expressed in HEK293.ETN cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting	ChEMBL.	19700318
IC50 (binding)	= 620 nM	Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting	ChEMBL.	19700318

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: CHEMBL577354

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 1075466