TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 711.987 | Formula: C36H41BClF2N3O7
H donors: 5 H acceptors: 5 LogP: 4.45 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)OCCCNC(=O)CCC2=[N+]3C(=Cc4n([B-]3(F)F)c(C)cc4C)C=C2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C36H41BClF2N3O7/c1-21-16-22(2)42-30(21)19-27-8-7-26(43(27)37(42,39)40)9-13-32(45)41-14-3-15-49-28-10-4-23(5-11-28)17-25-18-24(6-12-29(25)38)36-35(48)34(47)33(46)31(20-44)50-36/h4-8,10-12,16,18-19,31,33-36,44,46-48H,3,9,13-15,17,20H2,1-2H3,(H,41,45)/t31-,33-,34+,35-,36+/m1/s1
InChiKey: QGFVSKMTFFKWOZ-BOYYEFAASA-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 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
Echinococcus multilocularis	solute carrier family 5	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
Echinococcus granulosus	solute carrier family 5	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 japonicum	Sodium/myo-inositol cotransporter, putative	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 granulosus	sodium:myo inositol cotransporter	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 mansoni	inositol transporter	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
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0223	0.0199
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0055	0.031	0.4744
Onchocerca volvulus		0.0256	0.2678	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0037	0.0013
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0068	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0046	0.0202	0.3089
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0223	0.0199
Brugia malayi	GH02984p	0.0046	0.0202	0.0596
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.0956	0.2619
Brugia malayi	Carboxylesterase family protein	0.0048	0.0223	0.0665
Echinococcus multilocularis	high affinity choline transporter 1	0.0046	0.0202	0.0178
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0223	0.0467
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0298	0.0917
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.0654	1
Echinococcus multilocularis	transcription factor btf3	0.0038	0.0102	0.0078
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0024	0.0003
Echinococcus multilocularis	carboxylesterase 5A	0.0284	0.3008	0.2991
Onchocerca volvulus		0.0048	0.0223	0.0703
Echinococcus granulosus	carboxylesterase 5A	0.0284	0.3008	0.8386
Echinococcus granulosus	acetylcholinesterase	0.0284	0.3008	0.8386
Brugia malayi	Sodium:solute symporter family protein	0.0046	0.0202	0.0596
Echinococcus multilocularis	acetylcholinesterase	0.0284	0.3008	0.2991
Schistosoma mansoni	hypothetical protein	0.0075	0.0545	0.1463
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0223	0.0558
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	0.5
Toxoplasma gondii	NAC domain-containing protein	0.0038	0.0102	0.1565
Schistosoma mansoni	high-affinity choline transporter	0.0046	0.0202	0.05
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0037	0.0036
Brugia malayi	RNA, U transporter 1	0.0089	0.0702	0.2273
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0298	0.0769
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0068	0.0125
Onchocerca volvulus		0.0048	0.0223	0.0703
Brugia malayi	hypothetical protein	0.0048	0.0223	0.0665
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0024	0.0369
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.0956	0.3123
Trypanosoma cruzi	transcription factor btf3, putative	0.0038	0.0102	0.5
Brugia malayi	Carboxylesterase family protein	0.0048	0.0223	0.0665
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0333	0.3583	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0068	0.0125
Entamoeba histolytica	transcription factor BTF3, putative	0.0038	0.0102	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0223	0.0558
Echinococcus granulosus	snurportin 1	0.0333	0.3583	1
Leishmania major	basic transcription factor 3a, putative	0.0038	0.0102	0.5
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0055	0.031	0.0287
Echinococcus granulosus	acetylcholinesterase	0.0284	0.3008	0.8386
Loa Loa (eye worm)	hypothetical protein	0.0284	0.3008	0.8385
Onchocerca volvulus		0.0048	0.0223	0.0703
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0298	0.0771
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0223	0.0558
Schistosoma mansoni	transcription factor btf3	0.0038	0.0102	0.022
Echinococcus granulosus	peptidase Clp S14 family	0.0055	0.031	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0068	0.0122
Entamoeba histolytica	hypothetical protein	0.0038	0.0102	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.2311	0.6426
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0202	0.05
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0055	0.031	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0037	0.0013
Echinococcus granulosus	high affinity choline transporter 1	0.0046	0.0202	0.0503
Brugia malayi	Carboxylesterase family protein	0.0284	0.3008	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0037	0.0036
Schistosoma mansoni	inositol transporter	0.0181	0.1795	0.4975
Echinococcus granulosus	solute carrier family 5	0.0181	0.1795	0.4977
Echinococcus multilocularis	snurportin 1	0.0333	0.3583	0.3567
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0298	0.0771
Brugia malayi	Carboxylesterase family protein	0.0048	0.0223	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0202	0.05
Echinococcus multilocularis	solute carrier family 5	0.0181	0.1795	0.1775
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Schistosoma mansoni	hypothetical protein	0.0035	0.0068	0.0122
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0223	0.0199
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0068	0.0044
Brugia malayi	Pre-SET motif family protein	0.0225	0.2311	0.7664
Schistosoma mansoni	hypothetical protein	0.0035	0.0068	0.0122
Schistosoma mansoni	gliotactin	0.0048	0.0223	0.0558
Schistosoma mansoni	hypothetical protein	0.0333	0.3583	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0223	0.0561
Onchocerca volvulus		0.0048	0.0223	0.0703
Plasmodium falciparum	importin beta, putative	0.0031	0.0024	0.0369
Echinococcus multilocularis	acetylcholinesterase	0.0284	0.3008	0.2991
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0037	0.0568
Brugia malayi	Pre-SET motif family protein	0.0032	0.0037	0.0043
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0085	0.0654	0.1772
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0223	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Loa Loa (eye worm)	hypothetical protein	0.011	0.0956	0.2619
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0181	0.1795	0.1775
Loa Loa (eye worm)	ICD-1 protein	0.0038	0.0102	0.022
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0068	0.0122
Brugia malayi	Carboxylesterase family protein	0.0048	0.0223	0.0665
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	1
Brugia malayi	Carboxylesterase family protein	0.0284	0.3008	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0037	0.0036
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0037	0.0039
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0055	0.031	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0298	0.0274
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.0654	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0298	0.0769
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0085	0.0654	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0038	0.0102	0.1565
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Schistosoma mansoni	hypothetical protein	0.0035	0.0068	0.0122
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0223	0.0558
Echinococcus granulosus	neuroligin	0.0048	0.0223	0.0561
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0181	0.1795	0.1775
Brugia malayi	beta-NAC-like protein	0.0038	0.0102	0.0262
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0037	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0298	0.0274
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0223	0.0561
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0181	0.1795	0.4977
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0545	0.1463
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0223	0.0558
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0298	0.0769
Onchocerca volvulus		0.0046	0.0202	0.0624
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.0654	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0037	0.0036
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0068	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0284	0.3008	0.8385
Loa Loa (eye worm)	acetylcholinesterase 1	0.0284	0.3008	0.8385
Schistosoma mansoni	hypothetical protein	0.0035	0.0068	0.0122
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0024	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0068	0.0146
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0223	0.0558
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0046	0.0202	0.0503
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0085	0.0654	0.0631
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0068	0.0146
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0046	0.0202	0.0178
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0654	0.5
Plasmodium falciparum	basic transcription factor 3b, putative	0.0038	0.0102	0.1565
Brugia malayi	Probable ClpP-like protease	0.0085	0.0654	0.211
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0223	0.0558
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0223	0.0561
Trichomonas vaginalis	set domain proteins, putative	0.0256	0.2678	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0223	0.0558
Echinococcus granulosus	GPCR family 2	0.0035	0.0068	0.0125
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0545	0.1745
Echinococcus multilocularis	neuroligin	0.0048	0.0223	0.0199
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0284	0.3008	0.8385
Trypanosoma brucei	transcription factor BTF3, putative	0.0038	0.0102	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.0956	0.3123
Plasmodium vivax	SET domain protein, putative	0.0032	0.0037	0.0568
Echinococcus granulosus	sodium:glucose cotransporter	0.0181	0.1795	0.4977
Trypanosoma cruzi	transcription factor btf3, putative	0.0038	0.0102	0.5
Onchocerca volvulus		0.0048	0.0223	0.0703
Schistosoma mansoni	inositol transporter	0.0181	0.1795	0.4975
Schistosoma mansoni	peptidase Clp (S14 family)	0.0085	0.0654	0.177
Echinococcus granulosus	transcription factor btf3	0.0038	0.0102	0.0223
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0223	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0654	0.177
Loa Loa (eye worm)	carboxylesterase	0.0284	0.3008	0.8385
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0181	0.1795	0.4977
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0298	0.0769
Schistosoma mansoni	sodium/solute symporter	0.0046	0.0202	0.05

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 203 nM	Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay	ChEMBL.	18755586

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: CHEMBL508623

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 1004023