Detailed information for compound 142469

Basic information

Technical information
  • TDR Targets ID: 142469
  • Name: 5-[dimethyl-[(2E,6E)-3,7,11-trimethyldodeca-2 ,6,10-trienyl]azaniumyl]pentane-1-sulfonate
  • MW: 399.631 | Formula: C22H41NO3S
  • H donors: 0 H acceptors: 3 LogP: 5.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\C[N+](CCCCCS(=O)(=O)[O-])(C)C)/CC/C=C(/CCC=C(C)C)\C
  • InChi: 1S/C22H41NO3S/c1-20(2)12-10-13-21(3)14-11-15-22(4)16-18-23(5,6)17-8-7-9-19-27(24,25)26/h12,14,16H,7-11,13,15,17-19H2,1-6H3/b21-14+,22-16+
  • InChiKey: NBWREGYYOQNXOQ-KTWAZNHYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[dimethyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ammonio]pentane-1-sulfonate
  • 5-[dimethyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ammonio]-1-pentanesulfonate

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
Echinococcus granulosus histone deacetylase 3 0.144 1 1
Schistosoma mansoni histone deacetylase hda2 0.0411 0.2832 0.2832
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0008 0.0004
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0021 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0041 0.0037
Echinococcus granulosus dnaJ subfamily B 0.0404 0.2783 0.278
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0041 0.0041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0041 0.0037
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0041 0.0041
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.008 0.0076
Brugia malayi Histone deacetylase 1 0.144 1 1
Echinococcus multilocularis histone deacetylase 1 0.144 1 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0033 0.0028
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0033 0.0028
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Schistosoma mansoni zinc finger protein 0.0005 0.0004 0.0004
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0041 0.0037
Echinococcus granulosus histone deacetylase 6 0.0411 0.2832 0.2829
Echinococcus granulosus tar DNA binding protein 0.0063 0.0407 0.0403
Loa Loa (eye worm) histone deacetylase 11 0.0411 0.2832 0.2829
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0041 0.0037
Schistosoma mansoni hypothetical protein 0.0016 0.008 0.008
Schistosoma mansoni thyroid hormone receptor 0.001 0.0041 0.0041
Brugia malayi nuclear hormone receptor 0.001 0.0041 0.0037
Schistosoma mansoni cpg binding protein 0.003 0.018 0.018
Echinococcus granulosus FTZ F1 alpha 0.001 0.0041 0.0037
Schistosoma mansoni nuclear hormone receptor 0.001 0.0041 0.0041
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.008 0.0076
Brugia malayi RNA binding protein 0.0063 0.0407 0.0403
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0041 0.0037
Brugia malayi CXXC zinc finger family protein 0.0028 0.0169 0.0165
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0041 0.0037
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.144 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0033 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0041 0.0037
Echinococcus multilocularis histone deacetylase 6 0.0411 0.2832 0.2829
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0041 0.0037
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.144 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0004 0.0004
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0041 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0407 0.0407
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0041 0.0037
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0041 0.0037
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Brugia malayi nuclear receptor NHR-88 0.001 0.0041 0.0037
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0041 0.0037
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0041 0.0037
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Schistosoma mansoni coup transcription factor 0.001 0.0041 0.0041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0041 0.0037
Brugia malayi ecdysteroid receptor 0.001 0.0041 0.0037
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Echinococcus multilocularis histone deacetylase 7 0.0411 0.2832 0.2829
Echinococcus multilocularis GPCR, family 2 0.0016 0.008 0.0076
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0008 0.0004
Echinococcus multilocularis cpg binding protein 0.003 0.018 0.0176
Brugia malayi Latrophilin receptor protein 2 0.0016 0.008 0.0076
Loa Loa (eye worm) hypothetical protein 0.144 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0411 0.2832 0.2576
Toxoplasma gondii histone deacetylase HDAC3 0.144 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0411 0.2832 0.2829
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0041 0.0037
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Schistosoma mansoni histone deacetylase 0.144 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0021 0.0021
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0041 0.0037
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0169 0.0165
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0041 0.013
Entamoeba histolytica histone deacetylase, putative 0.144 1 0.5
Brugia malayi Histone deacetylase family protein 0.0411 0.2832 0.2829
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Schistosoma mansoni histone deacetylase 1 2 3 0.0411 0.2832 0.2832
Onchocerca volvulus 0.001 0.0041 0.013
Trypanosoma cruzi histone deacetylase 1, putative 0.144 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.144 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0041 0.0037
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0314 0.031
Echinococcus multilocularis histone deacetylase 8 0.0411 0.2832 0.2829
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0314 0.031
Echinococcus multilocularis histone deacetylase 3 0.144 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0206 0.0206
Echinococcus granulosus histone deacetylase 8 0.0411 0.2832 0.2829
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.008 0.0076
Brugia malayi hypothetical protein 0.0005 0.0008 0.0004
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0021 0.0016
Toxoplasma gondii histone deacetylase HDAC4 0.0411 0.2832 0.2576
Brugia malayi Histone deacetylase family protein 0.0411 0.2832 0.2829
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Schistosoma mansoni nuclear receptor 0.0005 0.0004 0.0004
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0041 0.0037
Loa Loa (eye worm) hypothetical protein 0.0411 0.2832 0.2829
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0041 0.0037
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0041 0.013
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0041 0.0037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.008 0.0076
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0041 0.0037
Echinococcus granulosus histone deacetylase 6 0.0411 0.2832 0.2829
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0034 0.0206 0.0202
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0041 0.0037
Leishmania major histone deacetylase, putative 0.144 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.008 0.0076
Schistosoma mansoni histone deacetylase hda2 0.0411 0.2832 0.2832
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0032 0.0028
Echinococcus granulosus histone deacetylase 1 0.144 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0041 0.0037
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0008 0.0004
Schistosoma mansoni histone deacetylase 4 5 0.0411 0.2832 0.2832
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0016 0.008 0.0076
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0041 0.0041
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0008 0.0004
Schistosoma mansoni hypothetical protein 0.0016 0.008 0.008
Echinococcus multilocularis histone deacetylase 6 0.0411 0.2832 0.2829
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0041 0.0041
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0041 0.013
Toxoplasma gondii histone deacetylase HDAC5 0.0411 0.2832 0.2576
Plasmodium vivax histone deacetylase 1, putative 0.144 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0041 0.0037
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0041 0.0041
Echinococcus multilocularis histone deacetylase 0.0411 0.2832 0.2829
Giardia lamblia Histone deacetylase 0.144 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Plasmodium falciparum histone deacetylase 1 0.144 1 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0041 0.0037
Brugia malayi hypothetical protein 0.0005 0.0008 0.0004
Schistosoma mansoni thyroid hormone receptor 0.001 0.0041 0.0041
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0041 0.0037
Schistosoma mansoni cpg binding protein 0.003 0.018 0.018
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0041 0.0037
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0041 0.0037
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.2783 0.278
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0004
Brugia malayi nuclear receptor RXR 0.0005 0.0008 0.0004
Leishmania major histone deacetylase, putative 0.144 1 1
Loa Loa (eye worm) histone deacetylase 1 0.144 1 1
Echinococcus granulosus cpg binding protein 0.003 0.018 0.0176
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0021 0.0016
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0407 0.0403
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0206 0.0202
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0004
Brugia malayi histone deacetylase 1 (HD1) 0.144 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0008 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0041 0.0037
Loa Loa (eye worm) histone deacetylase 0.0411 0.2832 0.2829
Schistosoma mansoni histone deacetylase 4 5 0.0411 0.2832 0.2832
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0004 0.0004
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0004 0.0004
Onchocerca volvulus 0.0028 0.0169 0.0582
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0407 0.0403
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0041 0.0037
Schistosoma mansoni histone deacetylase 0.144 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0314 0.031
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0041 0.0037
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0041 0.0037
Schistosoma mansoni hypothetical protein 0.0016 0.008 0.008
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0407 0.0407
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Brugia malayi steroid hormone receptor 0.001 0.0041 0.0037
Brugia malayi TAR-binding protein 0.0063 0.0407 0.0403
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.008 0.0076
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0041 0.0037
Toxoplasma gondii histone deacetylase HDAC2 0.144 1 1
Echinococcus granulosus histone deacetylase 7 0.0411 0.2832 0.2829
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0041 0.0037
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0041 0.0037
Onchocerca volvulus Histone deacetylase 10 homolog 0.0411 0.2832 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0041 0.0037
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0041 0.0037
Loa Loa (eye worm) hypothetical protein 0.001 0.0041 0.0037
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0407 0.0403
Schistosoma mansoni nuclear receptor 0.0005 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0041 0.0037
Loa Loa (eye worm) histone deacetylase 3 0.144 1 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.0407 0.0403
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0041 0.0037
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0041 0.0041
Trichomonas vaginalis histone deacetylase, putative 0.144 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0041 0.0037
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0004
Echinococcus multilocularis histone deacetylase 6 0.0411 0.2832 0.2829
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0041 0.0041
Echinococcus granulosus histone deacetylase 0.0411 0.2832 0.2829
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0314 0.031
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0004 0.0004
Echinococcus granulosus histone deacetylase 6 0.0411 0.2832 0.2829
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0041 0.0037
Trypanosoma brucei histone deacetylase 1 0.144 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0407 0.0403
Schistosoma mansoni cpg binding protein 0.0028 0.0169 0.0169
Brugia malayi histone deacetylase 11 0.0411 0.2832 0.2829
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0041 0.0037
Schistosoma mansoni hypothetical protein 0.0016 0.008 0.008
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.144 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0407 0.0407
Echinococcus granulosus GPCR family 2 0.0016 0.008 0.0076
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.039 0.039
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0021 0.0016
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0407 0.0407
Schistosoma mansoni hypothetical protein 0.0404 0.2783 0.2783

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 uM Inhibitory activity against rat hepatic squalene synthase ChEMBL. No reference
IC50 (binding) = 200 uM Inhibitory activity against rat hepatic squalene synthase 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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