Detailed information for compound 1830122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.326 | Formula: C16H18F3N3O5
  • H donors: 3 H acceptors: 6 LogP: 1.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nnn(c1[C@@H]([C@H]([C@@H](O)C)O)O)c1ccccc1C(F)(F)F
  • InChi: 1S/C16H18F3N3O5/c1-3-27-15(26)11-12(14(25)13(24)8(2)23)22(21-20-11)10-7-5-4-6-9(10)16(17,18)19/h4-8,13-14,23-25H,3H2,1-2H3/t8-,13-,14-/m0/s1
  • InChiKey: GCNBHSRPOJSVEL-YZMDESFKSA-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 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
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 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 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
Echinococcus granulosus sodium:glucose cotransporter 2 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
Echinococcus granulosus 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

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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0653 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0653 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0093 0.1106 0.1106
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0093 0.1106 0.1106
Trypanosoma brucei protein kinase, putative 0.0653 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0653 1 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0363 0.5395 0.5395
Schistosoma mansoni serine/threonine protein kinase 0.0653 1 1
Schistosoma mansoni inositol transporter 0.0363 0.5395 0.5395
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0023 0 0.5
Echinococcus granulosus sodium:glucose cotransporter 0.0363 0.5395 0.5395
Echinococcus granulosus sodium:glucose cotransporter 2 0.0363 0.5395 0.5395
Echinococcus multilocularis solute carrier family 5 0.0363 0.5395 0.5395
Echinococcus granulosus mitogen activated protein kinase 3 0.0653 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0653 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0653 1 1
Schistosoma mansoni sodium/solute symporter 0.0093 0.1106 0.1106
Giardia lamblia Kinase, CMGC MAPK 0.0653 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0653 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0653 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0653 1 1
Echinococcus granulosus high affinity choline transporter 1 0.0093 0.1106 0.1106
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0093 0.1106 0.1106
Echinococcus granulosus solute carrier family 5 0.0363 0.5395 0.5395
Echinococcus multilocularis high affinity choline transporter 1 0.0093 0.1106 0.1106
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0653 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0653 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0653 1 1
Brugia malayi GH02984p 0.0093 0.1106 0.1106
Echinococcus multilocularis mitogen activated protein kinase 0.0653 1 1
Brugia malayi Sodium:solute symporter family protein 0.0093 0.1106 0.1106
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0363 0.5395 0.5395
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0653 1 1
Schistosoma mansoni inositol transporter 0.0363 0.5395 0.5395
Plasmodium falciparum cysteine repeat modular protein 1 0.0023 0 0.5
Onchocerca volvulus 0.0093 0.1106 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0653 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0093 0.1106 0.1106
Trichomonas vaginalis CMGC family protein kinase 0.0653 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0653 1 1
Schistosoma mansoni high-affinity choline transporter 0.0093 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0093 0.1106 0.1106
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0363 0.5395 0.5395

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 185.8 nM Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay ChEMBL. 24556379
IC50 (binding) = 621 nM Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay ChEMBL. 24556379

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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