Detailed information for compound 15709

Basic information

Technical information
  • TDR Targets ID: 15709
  • Name: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,2,5, 5-tetramethylpyrrolidine-3-carboxamide
  • MW: 332.48 | Formula: C20H32N2O2
  • H donors: 2 H acceptors: 1 LogP: 3.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)C1CC(NC1(C)C)(C)C)COc1c(C)cccc1C
  • InChi: 1S/C20H32N2O2/c1-13-9-8-10-14(2)17(13)24-12-15(3)21-18(23)16-11-19(4,5)22-20(16,6)7/h8-10,15-16,22H,11-12H2,1-7H3,(H,21,23)
  • InChiKey: ZWPHHWBUGVSXIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(2,6-dimethylphenoxy)-1-methyl-ethyl]-2,2,5,5-tetramethyl-pyrrolidine-3-carboxamide
  • N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2,2,5,5-tetramethyl-3-pyrrolidinecarboxamide
  • N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,2,5,5-tetramethyl-pyrrolidine-3-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2138 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.088 0.1084 0.0975
Schistosoma mansoni niemann-pick C1 (NPC1) 0.088 0.1084 0.1084
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2138 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2138 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2138 1 0.5
Schistosoma mansoni patched 1 0.088 0.1084 0.1084
Echinococcus multilocularis protein patched 0.088 0.1084 0.0975
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1003 0.1955 0.5
Echinococcus multilocularis protein dispatched 1 0.088 0.1084 0.0975
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2138 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.088 0.1084 0.0975
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2138 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2138 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1003 0.1955 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1003 0.1955 1
Schistosoma mansoni tyrosine kinase 0.0744 0.0121 0.0121
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2138 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.088 0.1084 0.0975
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2138 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.088 0.1084 0.0975
Echinococcus granulosus sterol regulatory element binding protein 0.088 0.1084 0.0975
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1003 0.1955 1

Activities

Activity type Activity value Assay description Source Reference
ED150 (functional) = 0.39 mg kg-1 Effective dose against aconitine-induced arrhythmia after intravenal administration in anesthetized rats ChEMBL. 3806567
LD50 (ADMET) = 2 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
LD50 (ADMET) = 2 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
No. of positive cases (functional) = 10 Tested for incidence of arrhythmias in rats after a intravenal administration of 0.5 mg/kg of the compound expressed as no. of positive cases out of no. of tested cases (10) ChEMBL. 3806567
Relative potency (functional) = 30.5 Relative potency with reference to quinidine ChEMBL. 3806567
Therapeutic index (ADMET) = 5.1 Therapeutic index calculated as the ratio of LD50 in mice to ED 150 in rat when administered intravenously ChEMBL. 3806567

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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