Detailed information for compound 109268

Basic information

Technical information
  • TDR Targets ID: 109268
  • Name: [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamanty lcarbamoylamino)butanoate
  • MW: 442.548 | Formula: C25H34N2O5
  • H donors: 2 H acceptors: 3 LogP: 3.94 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1ccc(cc1)OC(=O)CCCNC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C25H34N2O5/c1-2-31-23(29)13-17-5-7-21(8-6-17)32-22(28)4-3-9-26-24(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h5-8,18-20H,2-4,9-16H2,1H3,(H2,26,27,30)
  • InChiKey: UWAQYVMBBMJVFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(2-ethoxy-2-oxo-ethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate
  • 4-[[(1-adamantylamino)-oxomethyl]amino]butanoic acid [4-(2-ethoxy-2-oxoethyl)phenyl] ester
  • 4-(1-adamantylcarbamoylamino)butyric acid [4-(2-ethoxy-2-keto-ethyl)phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
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
Mycobacterium tuberculosis Carboxylesterase LipT 0.0168 0.3069 0.339
Trypanosoma cruzi amidase, putative 0.0052 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0052 0 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.9052 1
Leishmania major hypothetical protein, conserved 0.0052 0 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0431 1 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0052 0 0.5
Schistosoma mansoni amidase 0.0431 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0431 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0431 1 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0052 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0431 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0168 0.3069 0.339
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0431 1 1
Trypanosoma cruzi amidase, putative 0.0052 0 0.5
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.9052 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0052 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0431 1 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0052 0 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0052 0 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH) ChEMBL. 15056008
IC50 (binding) = 0.05 uM Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH) ChEMBL. 15056008
IC50 (binding) = 0.14 uM Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH) ChEMBL. 15056008
IC50 (binding) = 0.14 uM Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH) ChEMBL. 15056008

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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