Detailed information for compound 1967011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.474 | Formula: C19H25F3N2O3S
  • H donors: 1 H acceptors: 1 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1C(=O)N[C@@H]1CCOC[C@@H]1N1CCCC1)SC)C(F)(F)F
  • InChi: 1S/C19H25F3N2O3S/c1-26-15-9-12(19(20,21)22)10-16(28-2)17(15)18(25)23-13-5-8-27-11-14(13)24-6-3-4-7-24/h9-10,13-14H,3-8,11H2,1-2H3,(H,23,25)/t13-,14+/m1/s1
  • InChiKey: HAOHMYBRRFLBPC-KGLIPLIRSA-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
Bos taurus Sodium- and chloride-dependent glycine transporter 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Echinococcus granulosus sodium and chloride dependent glycine 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Sodium- and chloride-dependent glycine transporter 1   638 aa 662 aa 31.3 %
Onchocerca volvulus Transmembrane protein 120 homolog Sodium- and chloride-dependent glycine transporter 1   638 aa 599 aa 37.6 %
Echinococcus multilocularis serotonin transporter Sodium- and chloride-dependent glycine transporter 1   638 aa 587 aa 39.5 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Sodium- and chloride-dependent glycine transporter 1   638 aa 585 aa 36.4 %
Schistosoma mansoni norepinephrine/norepinephrine transporter Sodium- and chloride-dependent glycine transporter 1   638 aa 576 aa 37.7 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Sodium- and chloride-dependent glycine transporter 1   638 aa 578 aa 35.3 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Sodium- and chloride-dependent glycine transporter 1   638 aa 575 aa 24.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Sodium- and chloride-dependent glycine transporter 1   638 aa 578 aa 41.7 %
Neospora caninum sodium-dependent transporter, putative Sodium- and chloride-dependent glycine transporter 1   638 aa 512 aa 28.9 %
Echinococcus granulosus serotonin transporter Sodium- and chloride-dependent glycine transporter 1   638 aa 593 aa 39.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii peptidase family M13 protein 0.4121 0.276 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.2079 0.091 0.3296
Loa Loa (eye worm) hypothetical protein 0.4121 0.276 0.2065
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068
Loa Loa (eye worm) hypothetical protein 0.3046 0.1785 0.0997
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.2079 0.091 0.3296
Loa Loa (eye worm) hypothetical protein 0.3046 0.1785 0.0997
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.4121 0.276 0.5
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068
Loa Loa (eye worm) angiotensin-converting enzyme family protein 1.2111 1 1
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068
Loa Loa (eye worm) hypothetical protein 0.3046 0.1785 0.0997
Loa Loa (eye worm) peptidase family M13 containing protein 0.3046 0.1785 0.0997
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.2079 0.091 0.3296
Schistosoma mansoni Nep2 peptidase (M13 family) 0.2079 0.091 0.3296
Loa Loa (eye worm) hypothetical protein 0.4121 0.276 0.2065
Loa Loa (eye worm) hypothetical protein 0.4121 0.276 0.2065
Echinococcus granulosus endothelin converting enzyme 1 0.4121 0.276 0.5
Mycobacterium leprae probable zinc metalloprotease 0.4121 0.276 0.5
Loa Loa (eye worm) hypothetical protein 0.3046 0.1785 0.0997
Mycobacterium ulcerans zinc metalloprotease 0.4121 0.276 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.4121 0.276 1
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068
Echinococcus multilocularis endothelin converting enzyme 1 0.4121 0.276 0.5
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068
Schistosoma mansoni neprilysin-2 (M13 family) 0.2079 0.091 0.3296
Onchocerca volvulus 0.2042 0.0876 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.3046 0.1785 0.0997
Loa Loa (eye worm) hypothetical protein 0.3117 0.185 0.1068

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 118.6 nM BindingDB_Patents: Uptake Inhibition Assay. Glycine uptake inhibition assay. ChEMBL. No reference
IC50 (binding) = 189.3 nM BindingDB_Patents: Uptake Inhibition Assay. Glycine uptake inhibition assay. 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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