Detailed information for compound 1777724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.346 | Formula: C15H20N4O
  • H donors: 2 H acceptors: 3 LogP: 2.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)Nc1ccncn1
  • InChi: 1S/C15H20N4O/c20-14(18-13-1-2-16-9-17-13)19-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,9-12H,3-8H2,(H2,16,17,18,19,20)
  • InChiKey: ASDPKGVXTPRBSD-UHFFFAOYSA-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
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 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
Brugia malayi daf-18 protein 0.01 0.0877 0.0877
Brugia malayi hypothetical protein 0.0051 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0051 0.0383 0.0383
Echinococcus granulosus dual specificity protein kinase clk2 0.0064 0.0514 0.0514
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.0514 0.0514
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Echinococcus multilocularis neuroglian 0.0057 0.0445 0.0445
Echinococcus multilocularis cyclin g associated kinase 0.1009 1 1
Echinococcus multilocularis Immunoglobulin 0.0051 0.0383 0.0383
Echinococcus multilocularis roundabout 2 0.0064 0.0513 0.0513
Echinococcus granulosus neuroglian 0.0057 0.0445 0.0445
Schistosoma mansoni vesicular amine transporter 0.0051 0.0383 0.0383
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0018 0.0052 0.0052
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0064 0.0511 0.0511
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.0514 0.0514
Trichomonas vaginalis pten, drome, putative 0.01 0.0877 1
Onchocerca volvulus 0.0015 0.0021 1
Plasmodium vivax formin 2, putative 0.01 0.0877 1
Giardia lamblia Kinase, CMGC CLK 0.0064 0.0514 0.5
Leishmania major tyrosine phosphatase isoform, putative 0.01 0.0877 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0877 0.0877
Schistosoma mansoni cell adhesion molecule 0.0058 0.045 0.045
Echinococcus multilocularis dual specificity protein kinase clk2 0.0064 0.0514 0.0514
Trypanosoma cruzi tyrosine phosphatase, putative 0.01 0.0877 1
Schistosoma mansoni nephrin 0.0057 0.0445 0.0445
Echinococcus granulosus Immunoglobulin 0.0051 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.0058 0.045 0.045
Loa Loa (eye worm) NAK/GAK protein kinase 0.1009 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0051 0.0383 0.0383
Schistosoma mansoni pten 0.01 0.0877 0.0877
Loa Loa (eye worm) hypothetical protein 0.0059 0.0462 0.0462
Brugia malayi Protein kinase domain containing protein 0.0064 0.0514 0.0514
Schistosoma mansoni tensin 0.01 0.0877 0.0877
Echinococcus granulosus cyclin g associated kinase 0.1009 1 1
Echinococcus granulosus defective proboscis extension response 0.0051 0.0383 0.0383
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.1853 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1009 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0051 0.0383 0.0383
Brugia malayi Immunoglobulin I-set domain containing protein 0.0051 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.1853 0.5
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.01 0.0877 0.5
Entamoeba histolytica hypothetical protein 0.01 0.0877 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0064 0.0514 0.0514
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0051 0.0383 0.0383
Echinococcus granulosus twitchin 0.0062 0.0497 0.0497
Echinococcus multilocularis 0.0059 0.0462 0.0462
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0064 0.0514 0.5
Echinococcus multilocularis Immunoglobulin 0.0051 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.0064 0.0513 0.0513
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.01 0.0877 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0058 0.045 0.045
Loa Loa (eye worm) hypothetical protein 0.0903 0.8941 0.8941
Echinococcus multilocularis phosphatase and tensin 0.01 0.0877 0.0877
Echinococcus granulosus phosphatase and tensin 0.01 0.0877 0.0877
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.01 0.0877 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0955 0.9467 0.9467
Brugia malayi Protein kinase domain containing protein 0.0015 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0015 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Schistosoma mansoni atypical protein kinase C 0.0015 0.0021 0.0021
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.01 0.0877 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0383 0.0383
Loa Loa (eye worm) STE/STE11/MEKK2 protein kinase 0.0015 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0064 0.0513 0.0513
Schistosoma mansoni tyrosine kinase 0.0019 0.0061 0.0061
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0064 0.0514 0.5
Echinococcus granulosus roundabout 2 0.0064 0.0513 0.0513
Brugia malayi Immunoglobulin I-set domain containing protein 0.0064 0.0511 0.0511
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0064 0.0514 0.5
Plasmodium falciparum protein serine/threonine kinase-1 0.0064 0.0514 0.5
Echinococcus granulosus hypothetical protein 0.0059 0.0462 0.0462

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 775 nM Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay ChEMBL. 23498915
MIC (functional) = 25 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days by microbroth dilution method ChEMBL. 23498915
MIC (functional) > 200 ug ml-1 Antibacterial against Escherichia coli K-12 ChEMBL. 23498915

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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