Detailed information for compound 1784762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.487 | Formula: C22H30F3N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)N1CCC2(CC1)CCN(C2)C(=O)Nc1ccc(cc1)OC(F)(F)F)CC
  • InChi: 1S/C22H30F3N3O3/c1-3-16(4-2)19(29)27-12-9-21(10-13-27)11-14-28(15-21)20(30)26-17-5-7-18(8-6-17)31-22(23,24)25/h5-8,16H,3-4,9-15H2,1-2H3,(H,26,30)
  • InChiKey: AZHHQCIHKGARBT-UHFFFAOYSA-N  

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
Mus musculus 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
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0212 0.4652 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0212 0.4652 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0054 0 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0054 0 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0212 0.4652 0.4652
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0212 0.4652 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0212 0.4652 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0212 0.4652 0.4652
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0054 0 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0212 0.4652 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0212 0.4652 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0054 0 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0212 0.4652 1
Giardia lamblia Farnesyl diphosphate synthase 0.0212 0.4652 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0212 0.4652 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0212 0.4652 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0054 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0212 0.4652 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0054 0 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0212 0.4652 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0212 0.4652 1
Brugia malayi Polyprenyl synthetase family protein 0.0212 0.4652 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0054 0 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0054 0 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0212 0.4652 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0212 0.4652 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0212 0.4652 0.4652

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of rat sEH expressed in Sf9 insect cells using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay ChEMBL. 24035338
IC50 (binding) = 0.3 nM Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay ChEMBL. 24035338
IC50 (binding) = 13.1 nM Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay ChEMBL. 24035338

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.