Detailed information for compound 924117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.555 | Formula: C20H38N6O
  • H donors: 3 H acceptors: 4 LogP: 5.25 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNC(=O)NCCCC/C=C\CCCCCCCc1nnn[nH]1
  • InChi: 1S/C20H38N6O/c1-2-3-14-17-21-20(27)22-18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-25-26-24-19/h6,8H,2-5,7,9-18H2,1H3,(H2,21,22,27)(H,23,24,25,26)/b8-6-
  • InChiKey: LOJLTEHTZDYFMI-VURMDHGXSA-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
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0356 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0119 0.2632 0.373
Echinococcus multilocularis epidermal growth factor receptor 0.0119 0.2632 0.373
Trichomonas vaginalis STE family protein kinase 0.0356 1 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0262 0.7057 1
Schistosoma mansoni tyrosine kinase 0.0119 0.2632 0.0146
Schistosoma mansoni tyrosine kinase 0.0262 0.7057 1
Echinococcus multilocularis insulin receptor 0.0262 0.7057 1
Schistosoma mansoni tyrosine kinase 0.0119 0.2632 0.0146
Brugia malayi Protein kinase domain containing protein 0.0145 0.343 0.1803
Plasmodium vivax serine/threonine protein kinase, putative 0.0356 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0262 0.7057 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.3365 0.1655
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.5067 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0262 0.7057 1
Brugia malayi Protein kinase domain containing protein 0.0262 0.7057 1
Schistosoma mansoni tyrosine kinase 0.0262 0.7057 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.5067 0.5
Echinococcus granulosus insulin receptor 0.0262 0.7057 1
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0356 1 0.5
Schistosoma mansoni tyrosine kinase 0.0119 0.2632 0.0146
Trichomonas vaginalis AGC family protein kinase 0.0356 1 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0356 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 nM Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay ChEMBL. 25119815
IC50 (binding) = 32 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 32 nM Inhibition Assay BINDINGDB. No reference

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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