Detailed information for compound 1491526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.922 | Formula: C21H22ClNO4S
  • H donors: 3 H acceptors: 3 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)Cc1cn(c2c1c(Cl)ccc2)[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C21H22ClNO4S/c1-28-14-7-5-12(6-8-14)9-13-10-23(16-4-2-3-15(22)18(13)16)21-20(26)19(25)17(24)11-27-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21-/m1/s1
  • InChiKey: CJZCJWFKJOGCDB-GFOJFJKKSA-N  


Substructure search Similarity search

Network

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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
Homo sapiens solute carrier family 5 (sodium/glucose cotransporter), member 1 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 mansoni inositol transporter 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 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
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
Echinococcus multilocularis 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
Echinococcus multilocularis 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 expressed protein 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ap endonuclease, putative 0.0017 0.0232 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0017 0.0232 0.0232
Echinococcus granulosus phd:f box containing protein 0.0008 0.0005 0.0005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0109 0.276 1
Echinococcus multilocularis solute carrier family 5 0.0363 0.9694 0.9694
Schistosoma mansoni high-affinity choline transporter 0.0093 0.2308 0.2304
Schistosoma mansoni jumonji/arid domain-containing protein 0.0033 0.067 0.0665
Brugia malayi exodeoxyribonuclease III family protein 0.0017 0.0232 0.0321
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0056 0.13 0.1296
Schistosoma mansoni aldehyde dehydrogenase 0.0109 0.276 0.2756
Treponema pallidum exodeoxyribonuclease (exoA) 0.0017 0.0232 0.5
Plasmodium falciparum phd finger protein, putative 0.0026 0.0481 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0033 0.067 0.0947
Schistosoma mansoni cpg binding protein 0.0026 0.0496 0.0491
Schistosoma mansoni cpg binding protein 0.0028 0.0537 0.0532
Schistosoma mansoni hypothetical protein 0.0008 0.0008 0.0003
Echinococcus multilocularis jumonji domain containing 1A 0.0008 0.0005 0.0005
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0017 0.0232 0.0823
Brugia malayi Sodium:solute symporter family protein 0.0093 0.2308 0.3259
Echinococcus multilocularis cpg binding protein 0.0028 0.0537 0.0537
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0186 0.0181
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0363 0.9694 0.9694
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0093 0.2308 0.2308
Plasmodium vivax hypothetical protein, conserved 0.001 0.0052 0.0979
Brugia malayi PHD-finger family protein 0.001 0.0049 0.0062
Echinococcus multilocularis lysine specific demethylase 5A 0.0031 0.0629 0.0629
Toxoplasma gondii aldehyde dehydrogenase 0.0109 0.276 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2308 0.3264
Echinococcus multilocularis lysine specific demethylase 6a 0.0008 0.0005 0.0005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0109 0.276 0.276
Loa Loa (eye worm) jmjC domain-containing protein 0.0008 0.0005 0.0007
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0363 0.9694 0.9694
Schistosoma mansoni aldehyde dehydrogenase 0.0109 0.276 0.2756
Brugia malayi jmjC domain containing protein 0.0033 0.067 0.0941
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0008 0.0008 0.0126
Loa Loa (eye worm) jmjC domain-containing protein 0.0008 0.0005 0.0007
Schistosoma mansoni hypothetical protein 0.0026 0.0481 0.0476
Loa Loa (eye worm) hypothetical protein 0.0008 0.0005 0.0007
Loa Loa (eye worm) CXXC zinc finger family protein 0.0026 0.0496 0.0701
Echinococcus granulosus sodium:glucose cotransporter 0.0363 0.9694 0.9694
Echinococcus multilocularis dnaJ subfamily B 0.0374 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0363 0.9694 0.9694
Schistosoma mansoni cpg binding protein 0.0028 0.0537 0.0532
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0008 0.0008 0.0126
Echinococcus multilocularis jumonji domain containing protein 0.0036 0.0756 0.0756
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0017 0.0232 0.4759
Echinococcus granulosus high affinity choline transporter 1 0.0093 0.2308 0.2308
Onchocerca volvulus 0.0093 0.2308 1
Schistosoma mansoni ap endonuclease 0.0017 0.0232 0.0227
Schistosoma mansoni inositol transporter 0.0363 0.9694 0.9693
Schistosoma mansoni ap endonuclease 0.0017 0.0232 0.0227
Echinococcus multilocularis high affinity choline transporter 1 0.0093 0.2308 0.2308
Giardia lamblia PHD finger protein 15 0.0026 0.0481 1
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0481 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.0481 0.1728
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0084 0.2081 0.2081
Echinococcus granulosus lysine specific demethylase 6a 0.0008 0.0005 0.0005
Trichomonas vaginalis ap endonuclease, putative 0.0017 0.0232 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0017 0.0232 0.5
Echinococcus granulosus jumonji domain containing protein 0.0036 0.0756 0.0756
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0084 0.2081 0.2081
Schistosoma mansoni inositol transporter 0.0363 0.9694 0.9693
Onchocerca volvulus 0.0026 0.0496 0.008
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0017 0.0232 0.0327
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0069
Echinococcus granulosus peregrin 0.0026 0.0481 0.0481
Loa Loa (eye worm) hypothetical protein 0.0044 0.0983 0.1391
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0017 0.0232 1
Brugia malayi AF-10 protein 0.0008 0.0008 0.0004
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0093 0.2308 0.2308
Echinococcus multilocularis JmjC domain containing protein 4 0.0008 0.0005 0.0005
Echinococcus granulosus JmjC domain containing protein 4 0.0008 0.0005 0.0005
Brugia malayi GH02984p 0.0093 0.2308 0.3259
Echinococcus multilocularis peregrin 0.0026 0.0481 0.0481
Brugia malayi F/Y-rich N-terminus family protein 0.0016 0.0227 0.0314
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0267 0.7073 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0017 0.0232 0.0232
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0017 0.0232 1
Echinococcus granulosus jumonji domain containing 1A 0.0008 0.0005 0.0005
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.001 0.0052 0.0979
Schistosoma mansoni sodium/solute symporter 0.0093 0.2308 0.2304
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0109 0.276 0.276
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.001 0.0046 0.0046
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0093 0.2308 0.836
Echinococcus multilocularis phd:f box containing protein 0.0008 0.0005 0.0005
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0017 0.0232 0.4759
Brugia malayi CXXC zinc finger family protein 0.0026 0.0496 0.0694
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.001 0.0046 0.0046
Loa Loa (eye worm) jmjC domain-containing protein 0.0053 0.123 0.1739
Loa Loa (eye worm) hypothetical protein 0.0026 0.0481 0.068
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0026 0.0481 0.0476
Echinococcus granulosus PHD finger protein rhinoceros 0.0026 0.0481 0.0481
Brugia malayi PHD-finger family protein 0.0026 0.0481 0.0674
Brugia malayi follicle stimulating hormone receptor 0.0267 0.7073 1
Echinococcus granulosus solute carrier family 5 0.0363 0.9694 0.9694
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0017 0.0232 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0008 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0093 0.2308 0.3264
Mycobacterium ulcerans aldehyde dehydrogenase 0.0109 0.276 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0109 0.276 1
Toxoplasma gondii exonuclease III APE 0.0017 0.0232 0.0823
Toxoplasma gondii histone lysine methyltransferase SET1 0.005 0.1138 0.4112
Brugia malayi Bromodomain containing protein 0.0026 0.0481 0.0674
Echinococcus granulosus cpg binding protein 0.0028 0.0537 0.0537
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0017 0.0232 0.5
Schistosoma mansoni jumonji domain containing protein 0.0067 0.1608 0.1603
Schistosoma mansoni hypothetical protein 0.0374 1 1
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0008 0.0008 0.001
Brugia malayi jmjC domain containing protein 0.0084 0.2081 0.2937
Loa Loa (eye worm) PHD-finger family protein 0.0026 0.0481 0.068
Mycobacterium ulcerans aldehyde dehydrogenase 0.0109 0.276 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0033 0.067 0.0665
Toxoplasma gondii PHD-finger domain-containing protein 0.0008 0.0008 0.001
Echinococcus granulosus lysine specific demethylase 5A 0.0033 0.067 0.067
Echinococcus multilocularis PHD finger protein rhinoceros 0.0026 0.0481 0.0481
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0109 0.276 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0363 0.9694 0.9694
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.0481 0.1728
Loa Loa (eye worm) hypothetical protein 0.0008 0.0005 0.0007

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 426 nM Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting ChEMBL. 21128592
EC50 (binding) = 461.6 nM Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting ChEMBL. 21128592

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

Bibliographic References

1 literature reference was collected for this gene.

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