Detailed information for compound 179383

Basic information

Technical information
  • TDR Targets ID: 179383
  • Name: (E)-N-[[3-[[dimethyl(phenyl)silyl]methoxy]phe nyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-y n-1-amine
  • MW: 419.674 | Formula: C27H37NOSi
  • H donors: 0 H acceptors: 0 LogP: 7.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1cccc(c1)OC[Si](c1ccccc1)(C)C)C/C=C/C#CC(C)(C)C
  • InChi: 1S/C27H37NOSi/c1-7-28(20-13-9-12-19-27(2,3)4)22-24-15-14-16-25(21-24)29-23-30(5,6)26-17-10-8-11-18-26/h8-11,13-18,21H,7,20,22-23H2,1-6H3/b13-9+
  • InChiKey: ASVLDDHANXGBOE-UKTHLTGXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-[[3-[[dimethyl(phenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethyl-hept-2-en-4-yn-1-amine
  • (E)-N-[[3-[[dimethyl(phenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethyl-1-hept-2-en-4-ynamine
  • [(E)-6,6-dimethylhept-2-en-4-ynyl]-[3-[[dimethyl(phenyl)silyl]methoxy]benzyl]-ethyl-amine
  • (E)-N-[[3-[(dimethyl-phenylsilyl)methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
  • (E)-N-[[3-[(dimethyl-phenyl-silyl)methoxy]phenyl]methyl]-N-ethyl-6,6-dimethyl-hept-2-en-4-yn-1-amine
  • [(E)-6,6-dimethylhept-2-en-4-ynyl]-[3-[(dimethyl-phenyl-silyl)methoxy]benzyl]-ethyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens squalene epoxidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma congolense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania braziliensis squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania mexicana squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania donovani squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania major squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania infantum squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma brucei squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
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
Leishmania major arginine N-methyltransferase, type I 0.011 0.0892 0.3837
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0162 0.1389 0.5725
Mycobacterium tuberculosis Probable oxidoreductase 0.0638 0.5943 0.5
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.011 0.0892 0.3837
Echinococcus multilocularis protein arginine N methyltransferase 7 0.011 0.0892 0.0892
Entamoeba histolytica hypothetical protein 0.0162 0.1389 1
Schistosoma mansoni CREB-binding protein 2 0.0103 0.0827 0.0509
Trypanosoma brucei squalene monooxygenase, putative 0.0201 0.176 1
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0103 0.0827 0.0509
Echinococcus granulosus methyltransferase protein 5 0.011 0.0892 0.0892
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0052 0.0335 0.5
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.011 0.0892 1
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0162 0.1389 0.5725
Echinococcus granulosus protein arginine N methyltransferase 8 0.0052 0.0335 0.0335
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.011 0.0892 0.0577
Trypanosoma cruzi squalene monooxygenase, putative 0.0201 0.176 1
Echinococcus multilocularis CREB binding protein 0.0071 0.0516 0.0516
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0162 0.1389 1
Loa Loa (eye worm) protein arginine N-methyltransferase 0.011 0.0892 0.0608
Trypanosoma cruzi squalene monooxygenase, putative 0.0201 0.176 1
Loa Loa (eye worm) CBP-B 0.0072 0.0525 0.0229
Echinococcus granulosus protein arginine methyltransferase 0.0052 0.0335 0.0335
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.1062 1 1
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0052 0.0335 0.0335
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.011 0.0892 1
Echinococcus multilocularis protein arginine methyltransferase 0.0052 0.0335 0.0335
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.011 0.0892 1
Brugia malayi Protein arginine N-methyltransferase 0.011 0.0892 0.0071
Echinococcus granulosus protein arginine N methyltransferase 7 0.011 0.0892 0.0892
Echinococcus granulosus CREB binding protein 0.0103 0.0827 0.0827
Schistosoma mansoni protein arginine n-methyltransferase 0.1062 1 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0054 0.0352 0.0312
Echinococcus granulosus CREB binding protein 0.0064 0.0448 0.0448
Loa Loa (eye worm) Carm1-pending protein 0.1062 1 1
Schistosoma mansoni hypothetical protein 0.011 0.0892 0.0577
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.1062 1 1
Onchocerca volvulus 0.0952 0.8946 0.5
Echinococcus granulosus histone arginine methyltransferase CARMER 0.1062 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0638 0.5943 0.5
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0052 0.0335 0.5
Toxoplasma gondii bicoid-interacting protein BIN3 0.011 0.0892 0.0577
Loa Loa (eye worm) hypothetical protein 0.0162 0.1389 0.1121
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0162 0.1389 0.5725
Leishmania major squalene monooxygenase-like protein 0.0201 0.176 1
Brugia malayi hypothetical protein 0.0162 0.1389 0.0613

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 20 mg kg-1 In vivo ability to inhibit cholesterol biosynthesis from [14C]-acetate after a single oral administration in female rats. ChEMBL. 7650673
IC50 (functional) = 0.15 uM In vitro inhibitory activity against pig liver microsomal squalene epoxidase ChEMBL. 7650673
IC50 (functional) = 0.15 uM In vitro inhibitory activity against pig liver microsomal squalene epoxidase ChEMBL. 7650673
IC50 (functional) = 0.5 uM In vitro ability to inhibit cholesterol biosynthesis in HepG2 cells in culture from [14C]-mevalonate. ChEMBL. 7650673
IC50 (functional) = 0.8 uM In vitro ability to inhibit cholesterol biosynthesis in HepG2 cells in culture from [14C]-acetate ChEMBL. 7650673

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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