Detailed information for compound 28666

Basic information

Technical information
  • TDR Targets ID: 28666
  • Name: 6-(4-chlorophenoxy)-2,2-dimethyl-N-(2,2,4,6-t etramethyl-3H-1-benzofuran-7-yl)hexanamide
  • MW: 444.006 | Formula: C26H34ClNO3
  • H donors: 1 H acceptors: 1 LogP: 6.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OCCCCC(C(=O)Nc1c(C)cc(c2c1OC(C2)(C)C)C)(C)C
  • InChi: 1S/C26H34ClNO3/c1-17-15-18(2)22(23-21(17)16-26(5,6)31-23)28-24(29)25(3,4)13-7-8-14-30-20-11-9-19(27)10-12-20/h9-12,15H,7-8,13-14,16H2,1-6H3,(H,28,29)
  • InChiKey: UDMBQDWSUIGFFF-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(4-chlorophenoxy)-2,2-dimethyl-N-(2,2,4,6-tetramethyl-3H-benzofuran-7-yl)hexanamide
  • 6-(4-chlorophenoxy)-2,2-dimethyl-N-(2,2,4,6-tetramethylcoumaran-7-yl)hexanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0132 0.0439 0.0599
Echinococcus granulosus acetylcholinesterase 0.0132 0.0439 0.0599
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0318 0.5622 0.768
Onchocerca volvulus 0.0116 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0379 0.732 1
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.4119 0.5627
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.0439 0.0599
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.4119 0.5627
Schistosoma mansoni glutaminase 0.0281 0.4592 0.4592
Echinococcus granulosus carboxylesterase 5A 0.0132 0.0439 0.0599
Loa Loa (eye worm) glutaminase 2 0.0281 0.4592 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.0439 0.0439
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0318 0.5622 0.768
Echinococcus multilocularis acetylcholinesterase 0.0132 0.0439 0.0599
Loa Loa (eye worm) hypothetical protein 0.0238 0.34 0.7129
Brugia malayi glutaminase DH11.1 0.0281 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.4119 0.886
Mycobacterium ulcerans glutaminase 0.0281 0.4592 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.4119 0.4119
Trichomonas vaginalis glutaminase, putative 0.0281 0.4592 0.5
Schistosoma mansoni hypothetical protein 0.0318 0.5622 0.5622
Loa Loa (eye worm) glutaminase 0.0281 0.4592 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0379 0.732 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.0439 0.0599

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -61 % Total cholesterol lowering activity of the compound tested by administered orally to rats at dose 10(mg/kg) once a day for 3 days ChEMBL. 8632433
IC50 (binding) = 0.33 uM Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes ChEMBL. 8632433
IC50 (binding) = 0.33 uM Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes ChEMBL. 8632433

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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