Detailed information for compound 1589844
Basic information
Technical information
- Name: Unnamed compound
- MW: 346.439 | Formula: C20H27FN2O2
-
H donors: 1
H acceptors: 2
LogP: 3.61
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C1CCN(CC1)C(=O)c1cccc(c1)F)NC1CCCCCC1
- InChi: 1S/C20H27FN2O2/c21-17-7-5-6-16(14-17)20(25)23-12-10-15(11-13-23)19(24)22-18-8-3-1-2-4-9-18/h5-7,14-15,18H,1-4,8-13H2,(H,22,24)
- InChiKey: DEIXMMUQVNWTRN-UHFFFAOYSA-N
Network
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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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | oxidoreductase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.02 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.02 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.02 | 1 | 1 |
| Mycobacterium tuberculosis | Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) | 0.0197 | 0.9817 | 0.9817 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.02 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.02 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.02 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0142 | 0.5922 | 0.5922 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0142 | 0.5922 | 0.5922 |
| Mycobacterium ulcerans | epoxide hydrolase EphA | 0.0197 | 0.9817 | 0.9817 |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.02 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.02 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.02 | 1 | 1 |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.02 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0058 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0058 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Mycobacterium ulcerans | oxidoreductase | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.02 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.02 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.02 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.02 | 1 | 0.5 |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Entamoeba histolytica | aldose reductase, putative | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.02 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0058 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.02 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.02 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0142 | 0.5922 | 0.5922 |
| Echinococcus granulosus | hypothetical protein | 0.02 | 1 | 1 |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Onchocerca volvulus | 0.02 | 1 | 1 | |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.02 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.02 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.02 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0058 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.02 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.02 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1200 nM | Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay | ChEMBL. | 22079754 |
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.
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
- ChEMBL: CHEMBL1933675
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.