Detailed information for compound 982147

Basic information

Technical information
  • TDR Targets ID: 982147
  • Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tri decan-2-yl] (2S)-5-oxopyrrolidine-2-carboxyla te
  • MW: 465.666 | Formula: C27H47NO5
  • H donors: 1 H acceptors: 3 LogP: 8.33 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
  • InChi: 1S/C27H47NO5/c1-3-5-7-9-10-11-12-13-14-16-21(32-27(31)23-18-19-25(29)28-23)20-24-22(26(30)33-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,28,29)/t21-,22-,23-,24-/m0/s1
  • InChiKey: HXMBYVLPFPHKTR-ZJZGAYNASA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-5-oxopyrrolidine-2-carboxylate
  • (2S)-5-oxo-2-pyrrolidinecarboxylic acid [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl] ester
  • (2S)-5-ketopyrrolidine-2-carboxylic acid [(1S)-1-[[(2S,3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]dodecyl] ester
  • [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]tridecan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate

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
Homo sapiens diacylglycerol lipase, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Onchocerca volvulus Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania major hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi Lipase family protein Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus granulosus sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania donovani Lipase (class 3), putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei gambiense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
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
Loa Loa (eye worm) lipase 0.0173 0.7076 0.7076
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0318 0.5
Brugia malayi Lipase family protein 0.0173 0.7076 0.7076
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0318 0.5
Leishmania major hypothetical protein, conserved 0.0173 0.7076 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0318 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.7076 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0318 0.5
Trypanosoma brucei lipase domain protein, putative 0.0173 0.7076 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1658 0.1658
Echinococcus granulosus survival motor neuron protein 1 0.024 1 1
Schistosoma mansoni ap endonuclease 0.0018 0.0318 0.1916
Onchocerca volvulus 0.0173 0.7076 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0173 0.7076 0.7076
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.7076 1
Onchocerca volvulus 0.0049 0.1658 0.2343
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0318 0.0318
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0318 0.5
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.024 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0318 0.0318
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0318 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0318 0.5
Trypanosoma brucei lipase domain protein, putative 0.0173 0.7076 1
Schistosoma mansoni hypothetical protein 0.0049 0.1658 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0318 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.7076 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0173 0.7076 0.7076
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0318 0.0318
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0318 0.0318
Schistosoma mansoni ap endonuclease 0.0018 0.0318 0.1916
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.7076 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.1658 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0318 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 uM Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting ChEMBL. 18831576
IC50 (binding) > 50 uM Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane ChEMBL. 18831576
Ki (binding) = 2.6 uM Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting ChEMBL. 18831576
Ki (binding) > 10 uM Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting ChEMBL. 18831576

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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