Detailed information for compound 180166

Basic information

Technical information
  • TDR Targets ID: 180166
  • Name: (6aR,10aR)-3-(2-hexyl-1,3-dithian-2-yl)-6,6,9 -trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chro men-1-ol
  • MW: 446.709 | Formula: C26H38O2S2
  • H donors: 1 H acceptors: 1 LogP: 7.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC1(SCCCS1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
  • InChi: 1S/C26H38O2S2/c1-5-6-7-8-12-26(29-13-9-14-30-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3/t20-,21-/m1/s1
  • InChiKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6aR,10aR)-3-(2-hexyl-1,3-dithian-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-1-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Mus musculus cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) 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
Echinococcus granulosus carboxylesterase 5A 0.0253 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0253 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0253 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0253 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0253 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0253 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0253 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0253 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0253 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0253 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.74 Binding affinity at CB1 receptor ChEMBL. 17980589
Ki (binding) = -8.74 Binding affinity to CB1 receptor (unknown origin) ChEMBL. 17521177
Ki (binding) = -8.44 Binding affinity to CB2 receptor (unknown origin) ChEMBL. 17521177
Ki (binding) = 1.8 nM Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 12852753
Ki (binding) = 1.8 nM Binding affinity to CB1 receptor (unknown origin) ChEMBL. 17521177
Ki (binding) = 1.8 nM Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 12852753
Ki (binding) = 1.8 nM Binding affinity to CB1 receptor (unknown origin) ChEMBL. 17521177
Ki (binding) = 3.6 nM Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand ChEMBL. 12852753
Ki (binding) = 3.6 nM Binding affinity to CB2 receptor (unknown origin) ChEMBL. 17521177
Ki (binding) = 3.6 nM Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand ChEMBL. 12852753
Ki (binding) = 3.6 nM Binding affinity to CB2 receptor (unknown origin) ChEMBL. 17521177
Log Ki (binding) = 8.44 Binding affinity to CB2 receptor (unknown origin) ChEMBL. 17521177
Log Ki (binding) = 8.74 Binding affinity at CB1 receptor ChEMBL. 17980589
Log Ki (binding) = 8.74 Binding affinity to CB1 receptor (unknown origin) ChEMBL. 17521177

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

3 literature references were collected for this gene.

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