Detailed information for compound 1814695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.428 | Formula: C18H20N2O3S
  • H donors: 2 H acceptors: 1 LogP: 4.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1NC(=S)NC(=O)c1ccccc1)OCC
  • InChi: 1S/C18H20N2O3S/c1-3-22-14-10-11-16(23-4-2)15(12-14)19-18(24)20-17(21)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,19,20,21,24)
  • InChiKey: VJUCRMXGRWDFOX-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 1, microsomal (xenobiotic) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hydrolase, alpha/beta fold family protein Get druggable targets OG5_130194 All targets in OG5_130194
Loa Loa (eye worm) hydrolase Get druggable targets OG5_130194 All targets in OG5_130194
Onchocerca volvulus Epoxide hydrolase 1 homolog Get druggable targets OG5_130194 All targets in OG5_130194

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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.019 0.2607 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.4772 0.4772
Brugia malayi proprotein convertase 2 0.0196 0.2721 0.4511
Echinococcus granulosus neuroendocrine convertase 2 0.0196 0.2721 0.4511
Echinococcus multilocularis Furin 1 0.0074 0.0556 0.0921
Brugia malayi neuroendocrine convertase 1 precursor 0.0196 0.2721 0.4511
Echinococcus granulosus geminin 0.0187 0.2557 0.424
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Echinococcus granulosus furin 0.0313 0.4772 0.7911
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.019 0.2607 0.4322
Schistosoma mansoni hypothetical protein 0.006 0.032 0.053
Loa Loa (eye worm) endoprotease bli-4 0.0313 0.4772 0.4772
Giardia lamblia High cysteine membrane protein Group 2 0.0116 0.1303 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1417 0.1417
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.019 0.2607 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Brugia malayi endoprotease bli-4 precursor 0.0313 0.4772 0.7911
Brugia malayi hydrolase, alpha/beta fold family protein 0.0302 0.4588 0.7605
Loa Loa (eye worm) proprotein convertase 2 0.0074 0.0556 0.0556
Onchocerca volvulus Epoxide hydrolase 1 homolog 0.0609 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0384 0.6032 1
Echinococcus granulosus Furin 1 0.0074 0.0556 0.0921
Loa Loa (eye worm) hypothetical protein 0.0384 0.6032 0.6032
Echinococcus multilocularis neuroendocrine convertase 2 0.0196 0.2721 0.4511
Brugia malayi GH02984p 0.0384 0.6032 1
Echinococcus granulosus high affinity choline transporter 1 0.0384 0.6032 1
Schistosoma mansoni hypothetical protein 0.0187 0.2557 0.424
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0313 0.4772 0.7911
Schistosoma mansoni hypothetical protein 0.0187 0.2557 0.424
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Echinococcus multilocularis geminin 0.0187 0.2557 0.424
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0556 0.1032
Schistosoma mansoni furin-1 (S08 family) 0.0136 0.1653 0.2741
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0042 0 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.019 0.2607 0.4322
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0074 0.0556 0.0921
Schistosoma mansoni high-affinity choline transporter 0.0384 0.6032 1
Brugia malayi celfurPC protein 0.0252 0.3705 0.6141
Echinococcus multilocularis 0.0252 0.3705 0.6141

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.04 uM Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method ChEMBL. 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

No literature references available for this target.

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