Detailed information for compound 51109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.402 | Formula: C20H23NO2
  • H donors: 0 H acceptors: 1 LogP: 4.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)OC(=O)c1ccccc1Cc1ccccc1
  • InChi: 1S/C20H23NO2/c1-21-13-11-18(12-14-21)23-20(22)19-10-6-5-9-17(19)15-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3
  • InChiKey: ZXEBZSMHUZDLPA-UHFFFAOYSA-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 sodium channel, voltage-gated, type I, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819

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
Loa Loa (eye worm) hypothetical protein 0.0987 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0463 0.0976 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0463 0.0976 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0463 0.0976 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0987 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0987 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0987 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0987 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0987 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0987 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0987 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0987 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0463 0.0976 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) < 30 mg kg-1 Antiepileptic (anticonvulsant) activity in mice through maximal electroshock seizure (MES) assay ChEMBL. 3016269
EC50 (functional) < 30 mg kg-1 Antiepileptic (anticonvulsant) activity in mice through maximal electroshock seizure (MES) assay ChEMBL. 3016269
IC50 (binding) = 3.4 uM Inhibition of [3H]-BTX binding to guinea pig voltage-dependent sodium channel ChEMBL. 3016269
IC50 (binding) = 3.4 uM Inhibition of [3H]-BTX binding to guinea pig voltage-dependent sodium channel ChEMBL. 3016269
Log 1/C (functional) = 1.28 Analgesic activity assayed with the mouse hot-plate method ChEMBL. 7057419
Log 1/C (functional) = 1.28 Analgesic activity assayed with the mouse hot-plate method ChEMBL. 7057419

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.