Detailed information for compound 1835738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.453 | Formula: C22H26N2O3
  • H donors: 1 H acceptors: 1 LogP: 3.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1OC1CCN(CC1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
  • InChi: 1S/C22H26N2O3/c1-26-20-9-5-6-10-21(20)27-17-11-13-24(14-12-17)22(25)23-19-15-18(19)16-7-3-2-4-8-16/h2-10,17-19H,11-15H2,1H3,(H,23,25)/t18-,19+/m1/s1
  • InChiKey: QFZSYODICSAJRA-MOPGFXCFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Epoxide hydrolase 2 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 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
Brugia malayi MAP kinase sur-1 0.0637 0.325 0.325
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.0554 0.0554
Echinococcus granulosus mitogen activated protein kinase 3 0.0637 0.325 0.325
Trichomonas vaginalis CMGC family protein kinase 0.0637 0.325 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0637 0.325 0.325
Trichomonas vaginalis CMGC family protein kinase 0.0637 0.325 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0908 0.6256 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0637 0.325 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0637 0.325 0.325
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0908 0.6256 1
Schistosoma mansoni serine/threonine protein kinase 0.0637 0.325 0.325
Giardia lamblia Kinase, CMGC MAPK 0.0637 0.325 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0637 0.325 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0908 0.6256 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0637 0.325 0.325
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0908 0.6256 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0908 0.6256 1
Echinococcus multilocularis mitogen activated protein kinase 0.0637 0.325 0.325
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0908 0.6256 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.0554 0.0554

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.3 nM Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay ChEMBL. 24530032
IC50 (binding) = 12.8 nM Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay ChEMBL. 24530032

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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