Detailed information for compound 38069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.391 | Formula: C21H22F2NNaO2
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(ccc1CC)/C(=C\CC(C(=O)[O-])N)/c1ccc(cc1F)F.[Na+]
  • InChi: 1S/C21H23F2NO2.Na/c1-3-13-5-6-15(11-14(13)4-2)17(9-10-20(24)21(25)26)18-8-7-16(22)12-19(18)23;/h5-9,11-12,20H,3-4,10,24H2,1-2H3,(H,25,26);/q;+1/p-1/b17-9+;
  • InChiKey: BMYVNYCMELICFK-WWIHJBQESA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glycine transporter 1 Starlite/ChEMBL References
Rattus norvegicus Glycine transporter 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus serotonin transporter Glycine transporter 1   638 aa 617 aa 37.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Glycine transporter 1   638 aa 578 aa 41.5 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Glycine transporter 1   638 aa 585 aa 23.6 %
Onchocerca volvulus Transmembrane protein 120 homolog Glycine transporter 1   638 aa 652 aa 36.0 %
Echinococcus multilocularis serotonin transporter Glycine transporter 1   638 aa 617 aa 38.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Glycine transporter 1   638 aa 622 aa 32.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Glycine transporter 1   638 aa 579 aa 36.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Glycine transporter 1   638 aa 585 aa 35.9 %
Schistosoma mansoni norepinephrine/norepinephrine transporter Glycine transporter 1   638 aa 572 aa 37.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) MBOAT family protein 0.0689 1 1
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0689 1 1
Echinococcus granulosus zinc finger protein 0.063 0.8808 0.8808
Schistosoma mansoni zinc finger protein 0.0689 1 1
Echinococcus multilocularis zinc finger protein 0.063 0.8808 0.8808
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0689 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.66 uM In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]-glycine. ChEMBL. 11378357
IC50 (functional) = 0.66 uM In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]-glycine. ChEMBL. 11378357
IC50 (functional) > 10 uM In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]-glycine. ChEMBL. 11378357
IC50 (functional) > 10 uM In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]-glycine. ChEMBL. 11378357

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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