Detailed information for compound 1976623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.021 | Formula: C23H31ClN2O5S
  • H donors: 4 H acceptors: 6 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1OC(c2ccc(c(c2)Cc2nnc(s2)CC2CCC(CC2)C)Cl)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C23H31ClN2O5S/c1-12-2-4-13(5-3-12)8-18-25-26-19(32-18)10-15-9-14(6-7-16(15)24)23-22(30)21(29)20(28)17(11-27)31-23/h6-7,9,12-13,17,20-23,27-30H,2-5,8,10-11H2,1H3/t12?,13?,17-,20-,21+,22-,23?/m1/s1
  • InChiKey: AVZWYAFETQBVCF-RRXLKCBLSA-N  

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 No 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 multilocularis sodium:glucose cotransporter 2 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
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 japonicum expressed protein 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 ko:K03307 solute:Na+ symporter, SSS family, 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
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

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
Echinococcus granulosus high affinity choline transporter 1 0.0046 0.0623 0.0623
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1302 0.5
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.0623 0.0623
Schistosoma mansoni jumonji domain containing protein 0.0088 0.2753 0.3691
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0362 0.0362
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0111 0.3909 0.3909
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0046 0.0623 0.4786
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1302 0.1746
Echinococcus multilocularis solute carrier family 5 0.0181 0.7457 0.7457
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0362 0.0362
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1302 0.1302
Schistosoma mansoni hypothetical protein 0.0166 0.6679 0.8956
Schistosoma mansoni inositol transporter 0.0181 0.7457 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1302 0.5
Brugia malayi jmjC domain containing protein 0.0111 0.3909 0.3909
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0058 0.1228 0.1228
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0672 0.0672
Schistosoma mansoni sodium/solute symporter 0.0046 0.0623 0.0836
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0362 0.0485
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0181 0.7457 0.7457
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0673 0.0673
Echinococcus granulosus solute carrier family 5 0.0181 0.7457 0.7457
Echinococcus granulosus sodium:glucose cotransporter 0.0181 0.7457 0.7457
Echinococcus granulosus survival motor neuron protein 1 0.0232 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0181 0.7457 0.7457
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0362 0.0485
Brugia malayi Sodium:solute symporter family protein 0.0046 0.0623 0.0623
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1302 0.1746
Plasmodium falciparum phd finger protein, putative 0.0034 0 0.5
Echinococcus multilocularis geminin 0.0166 0.6679 0.6679
Echinococcus granulosus sodium:glucose cotransporter 2 0.0181 0.7457 0.7457
Echinococcus granulosus geminin 0.0166 0.6679 0.6679
Schistosoma mansoni high-affinity choline transporter 0.0046 0.0623 0.0836
Schistosoma mansoni hypothetical protein 0.0166 0.6679 0.8956
Schistosoma mansoni survival motor neuron protein 0.0047 0.0672 0.0901
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0111 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0046 0.0623 0.0623
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1302 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0181 0.7457 0.7457
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.0623 0.0623
Schistosoma mansoni hypothetical protein 0.0047 0.0672 0.0901
Schistosoma mansoni inositol transporter 0.0181 0.7457 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0623 0.0623
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1302 0.1302
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.183 0.183
Echinococcus multilocularis high affinity choline transporter 1 0.0046 0.0623 0.0623
Onchocerca volvulus 0.0046 0.0623 0.9273
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1302 1
Brugia malayi jmjC domain containing protein 0.0041 0.0362 0.0362
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0673 0.0673
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1302 0.5
Brugia malayi GH02984p 0.0046 0.0623 0.0623
Loa Loa (eye worm) hypothetical protein 0.0232 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0232 1 1
Onchocerca volvulus 0.0047 0.0672 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1302 0.5
Plasmodium vivax hypothetical protein, conserved 0.0034 0 0.5
Giardia lamblia PHD finger protein 15 0.0034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 460 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using hSGLT2. 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

Bibliographic References

No literature references available for this target.

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