Detailed information for compound 434401

Basic information

Technical information
  • TDR Targets ID: 434401
  • Name: 1-(1-adamantyl)-3-(6-propoxyhexyl)urea
  • MW: 336.512 | Formula: C20H36N2O2
  • H donors: 2 H acceptors: 1 LogP: 4.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOCCCCCCNC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C20H36N2O2/c1-2-8-24-9-6-4-3-5-7-21-19(23)22-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3,(H2,21,22,23)
  • InChiKey: GXOBIXGHFWBEMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium ulcerans epoxide hydrolase EphA 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
Schistosoma mansoni ap endonuclease 0.0037 0.0469 0.0469
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0583 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0583 1 1
Giardia lamblia Rrm3p helicase 0.0583 1 1
Brugia malayi N-terminal motif family protein 0.0181 0.2989 1
Loa Loa (eye worm) hypothetical protein 0.015 0.2442 0.8172
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0469 0.1568
Echinococcus granulosus muscleblind protein 0.015 0.2442 0.2442
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0583 1 1
Brugia malayi Muscleblind-like protein 0.015 0.2442 0.8172
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.3271 1
Echinococcus multilocularis muscleblind protein 1 0.015 0.2442 0.2442
Trichomonas vaginalis conserved hypothetical protein 0.0583 1 1
Schistosoma mansoni hypothetical protein 0.0583 1 1
Schistosoma mansoni hypothetical protein 0.0163 0.267 0.267
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0583 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0469 0.0469
Echinococcus granulosus geminin 0.0163 0.267 0.267
Brugia malayi Probable ATP-dependent helicase DHX35 0.0035 0.0438 0.1465
Toxoplasma gondii exonuclease III APE 0.0037 0.0469 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0583 1 1
Schistosoma mansoni hypothetical protein 0.0163 0.267 0.267
Loa Loa (eye worm) hypothetical protein 0.0035 0.0438 0.1465
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.2989 1
Schistosoma mansoni ap endonuclease 0.0037 0.0469 0.0469
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0469 0.1568
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0583 1 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0035 0.0438 0.1465
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0469 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.2989 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.3271 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0583 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0469 0.0469
Entamoeba histolytica hypothetical protein, conserved 0.0583 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0583 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.2442 0.8172
Echinococcus multilocularis geminin 0.0163 0.267 0.267
Echinococcus multilocularis muscleblind protein 0.015 0.2442 0.2442
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0583 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0469 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.7 nM Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay ChEMBL. 17894481
IC50 (binding) = 3.7 nM Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay ChEMBL. 17894481

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.