Detailed information for compound 1777716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.521 | Formula: C21H26N4O4S
  • H donors: 3 H acceptors: 4 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
  • InChi: 1S/C21H26N4O4S/c1-13-6-19(24-29-13)25-30(27,28)18-4-2-17(3-5-18)22-20(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-6,14-16H,7-12H2,1H3,(H,24,25)(H2,22,23,26)
  • InChiKey: QXWOEUMASWNXPT-UHFFFAOYSA-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
Echinococcus multilocularis Immunoglobulin 0.0348 0.9046 0.9871
Loa Loa (eye worm) hypothetical protein 0.0352 0.9164 0.1241
Schistosoma mansoni nephrin 0.0352 0.9164 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0348 0.9046 0.9871
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.4663 0.5
Echinococcus granulosus twitchin 0.0348 0.9046 0.9871
Echinococcus multilocularis neuroglian 0.0348 0.9046 0.9871
Schistosoma mansoni cell adhesion molecule 0.0352 0.9164 1
Echinococcus multilocularis roundabout 2 0.0352 0.9164 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0348 0.9046 0.9871
Echinococcus granulosus roundabout 2 0.0352 0.9164 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0348 0.9046 0.9871
Schistosoma mansoni vesicular amine transporter 0.0348 0.9046 0.9871
Loa Loa (eye worm) hypothetical protein 0.0352 0.9164 0.1241
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0381 1 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.4663 0.5
Echinococcus granulosus Immunoglobulin 0.0348 0.9046 0.9871
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0348 0.9046 0.9871
Echinococcus granulosus defective proboscis extension response 0.0348 0.9046 0.9871
Echinococcus multilocularis Immunoglobulin 0.0348 0.9046 0.9871
Echinococcus granulosus neuroglian 0.0348 0.9046 0.9871
Loa Loa (eye worm) hypothetical protein 0.0352 0.9164 0.1241

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 292 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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