Detailed information for compound 325614

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.892 | Formula: C23H25ClO10
  • H donors: 5 H acceptors: 6 LogP: 1.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@@H](Oc2cc(Cl)cc(c2C(=O)CCc2ccc3c(c2)OCCO3)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C23H25ClO10/c24-12-8-14(27)19(13(26)3-1-11-2-4-15-16(7-11)32-6-5-31-15)17(9-12)33-23-22(30)21(29)20(28)18(10-25)34-23/h2,4,7-9,18,20-23,25,27-30H,1,3,5-6,10H2/t18-,20-,21+,22-,23-/m1/s1
  • InChiKey: LBKNLPSWXKBZPU-DODNOZFWSA-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 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
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 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
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 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 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
Echinococcus multilocularis sodium:myo inositol cotransporter 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 sodium:myo inositol cotransporter 0.0363 0.4718 0.711
Trichomonas vaginalis conserved hypothetical protein 0.0225 0.2309 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0363 0.4718 0.711
Brugia malayi Dihydrofolate reductase 0.0193 0.1748 0.2635
Echinococcus granulosus solute carrier family 5 0.0363 0.4718 0.711
Mycobacterium ulcerans thymidylate synthase 0.0473 0.6635 1
Mycobacterium tuberculosis Hypothetical protein 0.0225 0.2309 0.1148
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0665 1 0.5
Schistosoma mansoni inositol transporter 0.0363 0.4718 0.711
Echinococcus granulosus sodium:glucose cotransporter 2 0.0363 0.4718 0.711
Echinococcus granulosus thymidylate synthase 0.0473 0.6635 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0665 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0473 0.6635 1
Echinococcus granulosus sodium:glucose cotransporter 0.0363 0.4718 0.711
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0665 1 1
Brugia malayi hypothetical protein 0.0225 0.2309 0.348
Brugia malayi dihydrofolate reductase family protein 0.0193 0.1748 0.2635
Chlamydia trachomatis dihydrofolate reductase 0.0193 0.1748 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0665 1 1
Echinococcus multilocularis thymidylate synthase 0.0473 0.6635 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0363 0.4718 0.711
Schistosoma mansoni dihydrofolate reductase 0.0193 0.1748 0.2635
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0473 0.6635 1
Loa Loa (eye worm) thymidylate synthase 0.0473 0.6635 1
Echinococcus multilocularis dihydrofolate reductase 0.0193 0.1748 0.2635
Onchocerca volvulus 0.0473 0.6635 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0665 1 0.5
Schistosoma mansoni inositol transporter 0.0363 0.4718 0.711
Echinococcus granulosus dihydrofolate reductase 0.0193 0.1748 0.2635
Brugia malayi thymidylate synthase 0.0473 0.6635 1
Echinococcus multilocularis solute carrier family 5 0.0363 0.4718 0.711
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0473 0.6635 1
Loa Loa (eye worm) dihydrofolate reductase 0.0193 0.1748 0.2635

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 0.02 uM In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2 ChEMBL. 15380212
Ki (functional) = 0.02 uM In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2 ChEMBL. 15380212
Ki (functional) = 3.75 uM In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1 ChEMBL. 15380212
Ki (functional) = 3.75 uM In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1 ChEMBL. 15380212
Ratio (functional) = 129.3 Ratio of Ki for sodium glucose co-transporter 1 and sodium glucose co-transporter 2 ChEMBL. 15380212

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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