Detailed information for compound 1879897

Basic information

Technical information
  • TDR Targets ID: 1879897
  • Name: (E)-4-[2-[(1S,2S,5S)-7,7-dimethyl-4-oxo-2-bic yclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloct an-2-yl)phenoxy]-4-oxobut-2-enoic acid
  • MW: 470.598 | Formula: C28H38O6
  • H donors: 2 H acceptors: 5 LogP: 6.58 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC(c1cc(OC(=O)/C=C/C(=O)O)c(c(c1)O)[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C)(C)C
  • InChi: 1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1
  • InChiKey: GSTZHANFXAKPSE-MXTREEOPSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-4-[5-(1,1-dimethylheptyl)-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-norpinan-2-yl]-3-hydroxy-phenoxy]-4-oxo-but-2-enoic acid
  • (E)-4-[5-(1,1-dimethylheptyl)-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-norpinanyl]-3-hydroxyphenoxy]-4-oxobut-2-enoic acid
  • (E)-4-[5-(1,1-dimethylheptyl)-3-hydroxy-2-[(1S,2S,5S)-4-keto-6,6-dimethyl-norpinan-2-yl]phenoxy]-4-keto-but-2-enoic acid
  • (E)-4-[2-[(1S,2S,5S)-7,7-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxo-but-2-enoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 1 (brain) 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
Onchocerca volvulus 0.1681 0.9644 1
Onchocerca volvulus 0.0287 0.0069 0.0072
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) TK/ROR protein kinase 0.0741 0.3187 0.3304
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Onchocerca volvulus 0.0287 0.0069 0.0072
Echinococcus multilocularis tissue type plasminogen activator 0.0741 0.3187 1
Echinococcus granulosus glycoprotein Antigen 5 0.0406 0.0887 0.2782
Onchocerca volvulus 0.1404 0.7739 0.8025
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1681 0.9644 0.9644
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.1681 0.9644 1
Loa Loa (eye worm) hypothetical protein 0.0741 0.3187 0.3304
Onchocerca volvulus 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.1681 0.9644 1
Onchocerca volvulus 0.0287 0.0069 0.0072
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0406 0.0887 0.0887
Onchocerca volvulus 0.0287 0.0069 0.0072
Echinococcus multilocularis enteropeptidase 0.0406 0.0887 0.2782
Onchocerca volvulus 0.0287 0.0069 0.0072
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Echinococcus multilocularis glycoprotein Antigen 5 0.0406 0.0887 0.2782
Toxoplasma gondii PAN domain-containing protein 0.1224 0.6505 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0741 0.3187 0.5
Toxoplasma gondii kringle domain-containing protein 0.0741 0.3187 0.4844
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Brugia malayi Trypsin family protein 0.1681 0.9644 1
Loa Loa (eye worm) PAN domain-containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) PAN domain-containing protein 0.0287 0.0069 0.0072
Onchocerca volvulus 0.0741 0.3187 0.3304
Mycobacterium ulcerans hypothetical protein 0.0277 0 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.0287 0.0069 0.0072
Onchocerca volvulus 0.0287 0.0069 0.0072
Loa Loa (eye worm) PAN domain-containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Brugia malayi Kringle domain containing protein 0.0741 0.3187 0.3304
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Brugia malayi Protein kinase domain containing protein 0.0741 0.3187 0.3304
Plasmodium falciparum cysteine repeat modular protein 1 0.0741 0.3187 0.5
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Trypanosoma cruzi hypothetical protein, conserved 0.0741 0.3187 0.5
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Echinococcus granulosus enteropeptidase 0.0406 0.0887 0.2782
Schistosoma mansoni hypothetical protein 0.0741 0.3187 0.3187
Onchocerca volvulus 0.0287 0.0069 0.0072
Echinococcus granulosus Mastin 0.0406 0.0887 0.2782
Brugia malayi PAN domain containing protein 0.0287 0.0069 0.0072
Echinococcus granulosus tissue type plasminogen activator 0.0741 0.3187 1
Toxoplasma gondii PAN domain-containing protein 0.1224 0.6505 1
Loa Loa (eye worm) hypothetical protein 0.0287 0.0069 0.0072
Onchocerca volvulus 0.0287 0.0069 0.0072
Onchocerca volvulus 0.0287 0.0069 0.0072
Leishmania major hypothetical protein, conserved 0.0741 0.3187 0.5
Echinococcus multilocularis Mastin 0.0406 0.0887 0.2782
Onchocerca volvulus 0.0287 0.0069 0.0072
Loa Loa (eye worm) PAN domain-containing protein 0.0287 0.0069 0.0072
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0303 0.018 0.018

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9 nM Binding affinity to human CB2 receptor ChEMBL. 23865723
Ki (binding) = 334 nM Binding affinity to human CB1 receptor ChEMBL. 23865723

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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