Detailed information for compound 1949762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.434 | Formula: C23H21F3N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC[C@@H](C1)C(=O)Nc1nn(c(c1)c1cccc(c1)CC(F)(F)F)c1cccc(c1)C
  • InChi: 1S/C23H21F3N4O2/c1-14-4-2-7-18(8-14)30-19(16-6-3-5-15(9-16)12-23(24,25)26)11-20(29-30)28-22(32)17-10-21(31)27-13-17/h2-9,11,17H,10,12-13H2,1H3,(H,27,31)(H,28,29,32)/t17-/m1/s1
  • InChiKey: NTQQMVOXZRZGHU-QGZVFWFLSA-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 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium:myo inositol cotransporter 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 japonicum expressed protein 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
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
Echinococcus granulosus sodium:glucose 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 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
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit beta 0.0042 0.1841 0.5
Schistosoma mansoni methionyl-tRNA synthetase 0.0042 0.1841 0.1763
Loa Loa (eye worm) MH2 domain-containing protein 0.0096 0.5011 1
Giardia lamblia Tyrosyl-tRNA synthetase 0.0054 0.2547 1
Loa Loa (eye worm) transcription factor SMAD2 0.0096 0.5011 1
Toxoplasma gondii tRNA binding domain-containing protein 0.0042 0.1841 0.7229
Echinococcus granulosus solute carrier family 5 0.0181 1 1
Treponema pallidum methionyl-tRNA synthetase 0.0042 0.1841 0.5
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.2118 0.1858
Brugia malayi Kringle domain containing protein 0.0015 0.0319 0.0636
Plasmodium vivax sortilin, putative 0.0016 0.0373 0.0245
Trypanosoma brucei tyrosyl-tRNA synthetase, putative 0.0054 0.2547 1
Schistosoma mansoni sodium/solute symporter 0.0046 0.2118 0.2042
Loa Loa (eye worm) hypothetical protein 0.0046 0.2118 0.4226
Entamoeba histolytica tyrosyl-tRNA synthetase, putative 0.0054 0.2547 1
Leishmania major hypothetical protein 0.0042 0.1841 0.6833
Brugia malayi GH02984p 0.0046 0.2118 0.4226
Echinococcus granulosus tyrosyl tRNA synthetase 0.0095 0.4971 0.4805
Echinococcus granulosus sodium:glucose cotransporter 2 0.0181 1 1
Trypanosoma cruzi tyrosyl-tRNA synthetase, putative 0.0054 0.2547 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0015 0.0319 0.0636
Echinococcus granulosus high affinity choline transporter 1 0.0046 0.2118 0.1858
Echinococcus multilocularis high affinity choline transporter 1 0.0046 0.2118 0.1858
Brugia malayi MH2 domain containing protein 0.0096 0.5011 1
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit beta 0.0042 0.1841 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0319 0.0226
Echinococcus granulosus sortilin 0.0016 0.0373 0.0056
Echinococcus multilocularis solute carrier family 5 0.0181 1 1
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0042 0.1841 0.3674
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1841 0.6833
Plasmodium vivax tyrosine--tRNA ligase, putative 0.0054 0.2547 1
Toxoplasma gondii kringle domain-containing protein 0.0015 0.0319 0.1251
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0181 1 1
Leishmania major tyrosyl or methionyl-tRNA synthetase-like protein 0.0042 0.1841 0.6833
Schistosoma mansoni high-affinity choline transporter 0.0046 0.2118 0.2042
Onchocerca volvulus 0.0046 0.2118 1
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.0042 0.1841 0.5
Brugia malayi methionyl-tRNA synthetase 0.0042 0.1841 0.3674
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0042 0.1841 0.6833
Echinococcus multilocularis tyrosyl tRNA synthetase 0.0095 0.4971 0.4805
Leishmania major tyrosyl-tRNA synthetase, putative 0.0054 0.2547 1
Plasmodium vivax methionine-tRNA ligase, putative 0.0042 0.1841 0.6833
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.2118 0.1858
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, beta chain PheT 0.0042 0.1841 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0046 0.2118 0.8314
Echinococcus granulosus aminoacyl tRNA synthase complex interacting 0.0042 0.1841 0.1573
Plasmodium falciparum sortilin 0.0016 0.0373 0.0245
Brugia malayi Protein kinase domain containing protein 0.0015 0.0319 0.0636
Toxoplasma gondii tRNA synthetases class I family protein 0.0054 0.2547 1
Leishmania major hypothetical protein, conserved 0.0042 0.1841 0.6833
Loa Loa (eye worm) hypothetical protein 0.0015 0.0319 0.0636
Schistosoma mansoni tyrosyl-tRNA synthetase 0.0095 0.4971 0.4923
Echinococcus multilocularis aminoacyl tRNA synthase complex interacting 0.0042 0.1841 0.1573
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1841 0.6833
Onchocerca volvulus 0.0015 0.0319 0.1505
Toxoplasma gondii sortilin, putative 0.0016 0.0373 0.1466
Plasmodium falciparum tRNA import protein tRIP 0.0042 0.1841 0.6833
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0181 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.2118 0.4226
Echinococcus granulosus sodium:myo inositol cotransporter 0.0181 1 1
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0042 0.1841 0.6833
Plasmodium falciparum tyrosine--tRNA ligase 0.0054 0.2547 1
Schistosoma mansoni inositol transporter 0.0181 1 1
Echinococcus multilocularis sortilin 0.0016 0.0373 0.0056
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.0054 0.2547 1
Schistosoma mansoni inositol transporter 0.0181 1 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0042 0.1841 0.7229
Brugia malayi Sodium:solute symporter family protein 0.0046 0.2118 0.4226

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 nM BindingDB_Patents: Inhibition Assay. The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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