Detailed information for compound 447766

Basic information

Technical information
  • TDR Targets ID: 447766
  • Name: 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-pheny l-4-(trifluoromethyl)heptan-4-ol
  • MW: 398.434 | Formula: C22H26F4O2
  • H donors: 1 H acceptors: 1 LogP: 6.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(CC(C(F)(F)F)(CCCc1ccccc1)O)(C)C)F
  • InChi: 1S/C22H26F4O2/c1-20(2,18-14-17(23)11-12-19(18)28-3)15-21(27,22(24,25)26)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,27H,7,10,13,15H2,1-3H3
  • InChiKey: JMCNSTVMYJKSPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(5-fluoro-2-methoxy-phenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol
  • 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)-4-heptanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi DOMON domain containing protein 0.0073 0.055 0.1214
Loa Loa (eye worm) hypothetical protein 0.0383 0.4529 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0383 0.4529 0.5074
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0383 0.4529 0.5074
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0093 0.0802 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0069 0.0077
Loa Loa (eye worm) hypothetical protein 0.0383 0.4529 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0725 0.8925 1
Entamoeba histolytica hypothetical protein 0.0036 0.0069 0.5
Brugia malayi hypothetical protein 0.0036 0.0069 0.0152
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0187 0.2016 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0194 0.2105 0.4648
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0187 0.2016 0.5
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0187 0.2016 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0383 0.4529 1
Entamoeba histolytica hypothetical protein 0.0036 0.0069 0.5
Onchocerca volvulus 0.0073 0.055 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0247 0.0545
Entamoeba histolytica hypothetical protein 0.0036 0.0069 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0069 0.0077
Brugia malayi DOMON domain containing protein 0.0073 0.055 0.1214
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0247 0.0545
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0383 0.4529 0.4529
Brugia malayi DOMON domain containing protein 0.0073 0.055 0.1214
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0189 0.2032 0.4486
Entamoeba histolytica hypothetical protein 0.0036 0.0069 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0247 0.0545
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0093 0.0802 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0069 0.0152
Loa Loa (eye worm) DOMON domain-containing protein 0.0073 0.055 0.1214
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0383 0.4529 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0073 0.055 0.1214
Loa Loa (eye worm) DOMON domain-containing protein 0.0073 0.055 0.1214
Schistosoma mansoni hypothetical protein 0.0034 0.0045 0.005
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0247 0.0545
Onchocerca volvulus 0.0073 0.055 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0098
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0069 0.0069
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0383 0.4529 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0045 0.0098

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 740 nM Displacement of TAMRA labeled dexamethasone at human progesterone receptor in insect cell ChEMBL. 17692519
IC50 (binding) > 740 nM Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell ChEMBL. 17692519
IC50 (binding) > 740 nM Displacement of TAMRA labeled dexamethasone at human progesterone receptor in insect cell ChEMBL. 17692519
IC50 (binding) > 740 nM Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell ChEMBL. 17692519
IC50 (binding) = 1125 nM Displacement of TAMRA labeled dexamethasone at human glucocorticoid receptor in insect cell ChEMBL. 17692519
IC50 (binding) = 1125 nM Displacement of TAMRA labeled dexamethasone at human glucocorticoid receptor in insect cell ChEMBL. 17692519

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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