Detailed information for compound 1592081

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.294 | Formula: C19H26Br2N2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc(cc1Br)Br)NC1CCCCCC1
  • InChi: 1S/C19H26Br2N2O3S/c20-15-7-8-18(17(21)13-15)27(25,26)23-11-9-14(10-12-23)19(24)22-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,22,24)
  • InChiKey: WPTIZDGZCJYPQM-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 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) glutamate receptor 0.0196 0.2671 0.2721
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0178 0.2333 0.2333
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.2696 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0268 0.3993 0.2407
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0223 0.3163 0.2545
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0241 0.3501 0.1786
Loa Loa (eye worm) voltage-gated potassium channel 0.0586 0.9816 1
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0268 0.3993 0.2407
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0596 1 1
Brugia malayi metabotropic glutamate receptor type 2 0.0096 0.083 0.083
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0268 0.3993 0.4068
Loa Loa (eye worm) glutamate receptor 0.0077 0.0492 0.0502
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0596 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0241 0.3501 0.1786
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0596 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0164 0.2088 0.1372
Loa Loa (eye worm) hypothetical protein 0.0241 0.3501 0.3567
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.2696 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 0.3993 0.4068
Loa Loa (eye worm) hypothetical protein 0.0268 0.3993 0.4068
Brugia malayi Metabotropic glutamate receptor precursor. 0.0196 0.2671 0.2671

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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