Detailed information for compound 950141

Basic information

Technical information
  • TDR Targets ID: 950141
  • Name: 2,4-diethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)h eptoxy]phenol
  • MW: 346.467 | Formula: C19H30N4O2
  • H donors: 2 H acceptors: 4 LogP: 5.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(CC)c(cc1OCCCCCC(c1n[nH]nn1)(C)C)O
  • InChi: 1S/C19H30N4O2/c1-5-14-12-15(6-2)17(13-16(14)24)25-11-9-7-8-10-19(3,4)18-20-22-23-21-18/h12-13,24H,5-11H2,1-4H3,(H,20,21,22,23)
  • InChiKey: BACJTRDBLGJKAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,4-diethyl-5-[6-methyl-6-(2H-1,2,3,4-tetrazol-5-yl)heptoxy]phenol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0019 0.0331 0.5
Schistosoma mansoni rotamase 0.0215 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0793 0.0491
Mycobacterium leprae Conserved hypothetical protein 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0019 0.0331 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0793 0.0793
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0019 0.0331 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0793 0.0793
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0793 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0019 0.0331 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0019 0.0331 0.5
Loa Loa (eye worm) cytochrome P450 0.0019 0.0331 0.0331
Echinococcus multilocularis 0.0019 0.0331 0.0331
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0215 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0793 0.0793
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0019 0.0331 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.021 0.975 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0019 0.0331 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi Cytochrome P450 family protein 0.006 0.2345 0.2345
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0019 0.0331 0.5
Trichomonas vaginalis rotamase, putative 0.0215 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.2621 0.2431
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0331 0.0331
Leishmania major cytochrome p450-like protein 0.0028 0.0793 0.0491
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0019 0.0331 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0065 0.2621 0.2431
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0019 0.0331 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.021 0.975 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.2621 0.2431
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0019 0.0331 0.5
Toxoplasma gondii peptidylprolyl isomerase 0.021 0.975 1
Echinococcus multilocularis expressed protein 0.0215 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0215 1 1
Echinococcus granulosus expressed protein 0.0215 1 1
Mycobacterium leprae putative cytochrome p450 0.0019 0.0331 0.5
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0019 0.0331 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0019 0.0331 0.0331
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.021 0.975 1
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0065 0.2621 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0793 0.0793
Schistosoma mansoni hypothetical protein 0.0019 0.0331 0.0331
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.2621 0.2431
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0019 0.0331 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0019 0.0331 0.5
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0793 0.0793
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.021 0.975 0.5
Toxoplasma gondii PPIC-type PPIASE domain-containing protein 0.0065 0.2621 0.2431
Brugia malayi cytochrome P450 0.0019 0.0331 0.0331
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0793 0.0491
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.021 0.975 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0019 0.0331 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0793 0.0491
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0019 0.0331 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.2345 0.2345
Schistosoma mansoni cytochrome P450 0.0019 0.0331 0.0331

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.1 uM Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay ChEMBL. 24513188

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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