Detailed information for compound 1819056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.426 | Formula: C21H23F3N4O5
  • H donors: 1 H acceptors: 3 LogP: 2.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCOC2(C1)CCN(CC2)C(=O)c1noc(c1)C)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C21H23F3N4O5/c1-14-12-17(26-33-14)18(29)27-8-6-20(7-9-27)13-28(10-11-31-20)19(30)25-15-2-4-16(5-3-15)32-21(22,23)24/h2-5,12H,6-11,13H2,1H3,(H,25,30)
  • InChiKey: XZXHOWLLQMKXJY-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
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
Echinococcus multilocularis pyruvate kinase 0.0155 0.1489 0.139
Echinococcus granulosus pyruvate kinase 0.008 0.0571 0.0461
Trichomonas vaginalis pyruvate kinase, putative 0.0155 0.1489 0.5
Chlamydia trachomatis pyruvate kinase 0.0155 0.1489 0.5
Entamoeba histolytica pyruvate kinase, putative 0.0108 0.0918 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.1489 1
Onchocerca volvulus Pyruvate kinase homolog 0.0155 0.1489 0.5
Echinococcus multilocularis ankyrin repeat protein 0.0838 0.9793 0.979
Echinococcus multilocularis pyruvate kinase 0.0155 0.1489 0.139
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.4403 1
Echinococcus multilocularis pyruvate kinase 0.008 0.0571 0.0461
Echinococcus multilocularis pyruvate kinase 0.008 0.0571 0.0461
Echinococcus granulosus pyruvate kinase 0.008 0.0571 0.0461
Trypanosoma cruzi pyruvate kinase 2, putative 0.0155 0.1489 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0155 0.1489 0.5
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0047 0.0173 0.1164
Mycobacterium leprae Probable pyruvate kinase PykA 0.0155 0.1489 0.5
Plasmodium vivax pyruvate kinase, putative 0.0155 0.1489 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0155 0.1489 1
Onchocerca volvulus Pyruvate kinase homolog 0.0155 0.1489 0.5
Loa Loa (eye worm) pyruvate kinase 0.0155 0.1489 1
Schistosoma mansoni pyruvate kinase 0.0155 0.1489 0.142
Plasmodium falciparum pyruvate kinase 0.0155 0.1489 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0108 0.0918 0.6166
Brugia malayi hypothetical protein 0.0042 0.0115 0.0772
Trypanosoma brucei pyruvate kinase 1 0.0155 0.1489 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.0155 0.1489 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.0155 0.1489 1
Echinococcus granulosus pyruvate kinase 0.0155 0.1489 0.139
Loa Loa (eye worm) pyruvate kinase 0.0155 0.1489 1
Echinococcus multilocularis pyruvate kinase 0.008 0.0571 0.0461
Loa Loa (eye worm) hypothetical protein 0.0108 0.0918 0.6166
Loa Loa (eye worm) pyruvate kinase 0.0155 0.1489 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0155 0.1489 1
Echinococcus granulosus pyruvate kinase 0.0155 0.1489 0.139
Trichomonas vaginalis pyruvate kinase, putative 0.0155 0.1489 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0855 1 1
Echinococcus multilocularis pyruvate kinase 0.0122 0.1092 0.0988
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0838 0.9793 1
Echinococcus granulosus pyruvate kinase 0.008 0.0571 0.0461
Echinococcus granulosus ankyrin repeat protein 0.0838 0.9793 0.979
Schistosoma mansoni pyruvate kinase 0.0155 0.1489 0.142
Schistosoma mansoni pyruvate kinase 0.008 0.0571 0.0471
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.4403 1
Leishmania major pyruvate kinase 0.0155 0.1489 0.5
Leishmania major pyruvate kinase 0.0155 0.1489 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0155 0.1489 0.5
Giardia lamblia Pyruvate kinase 0.0155 0.1489 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 nM Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay ChEMBL. 24373724
IC50 (binding) = 25.7 nM Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay ChEMBL. 24373724
Stabilty (ADMET) = 0.047 ml/min Metabolic stability in human liver microsomes measured per mg of protein ChEMBL. 24373724

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.