Detailed information for compound 924253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.575 | Formula: C20H35N3O3S
  • H donors: 3 H acceptors: 3 LogP: 4.79 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNC(=O)NCCCC/C=C\CCCCCC1SC(=O)NC1=O
  • InChi: 1S/C20H35N3O3S/c1-2-3-12-15-21-19(25)22-16-13-10-8-6-4-5-7-9-11-14-17-18(24)23-20(26)27-17/h4,6,17H,2-3,5,7-16H2,1H3,(H2,21,22,25)(H,23,24,26)/b6-4-
  • InChiKey: IYOZWKXDNYELCB-XQRVVYSFSA-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
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1756 0.7515 0.7246
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2318 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1001 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1756 0.7515 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0278 0.0977 0.5
Mycobacterium tuberculosis Probable peptidase 0.0278 0.0977 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2318 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0278 0.0977 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0278 0.0977 0.5
Plasmodium falciparum peptidase, putative 0.0278 0.0977 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.2318 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1756 0.7515 0.7246
Loa Loa (eye worm) hypothetical protein 0.0902 0.3735 0.3735
Entamoeba histolytica prolyl oligopeptidase family protein 0.0278 0.0977 0.5
Loa Loa (eye worm) hypothetical protein 0.0278 0.0977 0.0977
Brugia malayi hypothetical protein 0.0902 0.3735 0.3735
Loa Loa (eye worm) prolyl oligopeptidase 0.0278 0.0977 0.0977
Plasmodium vivax hypothetical protein, conserved 0.0278 0.0977 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0278 0.0977 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0278 0.0977 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1756 0.7515 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2318 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.118 0.4965 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0278 0.0977 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1756 0.7515 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2318 1 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.0977 0.0977
Entamoeba histolytica prolyl oligopeptidase family protein 0.0278 0.0977 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0278 0.0977 0.0977
Loa Loa (eye worm) hypothetical protein 0.0854 0.3526 0.3526
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1756 0.7515 0.7246
Brugia malayi prolyl oligopeptidase family protein 0.1756 0.7515 0.7515
Brugia malayi prolyl oligopeptidase family protein 0.0278 0.0977 0.0977
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1756 0.7515 1
Brugia malayi prolyl oligopeptidase family protein 0.0278 0.0977 0.0977
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0278 0.0977 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1756 0.7515 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0278 0.0977 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0278 0.0977 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 57 nM Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay ChEMBL. 25119815
IC50 (binding) = 57 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 57 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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