Detailed information for compound 1257177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.791 | Formula: C15H20ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 2.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1CCC(CC1)NC(=O)Nc1ccccc1Cl
  • InChi: 1S/C15H20ClN3O2/c1-2-14(20)19-9-7-11(8-10-19)17-15(21)18-13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3,(H2,17,18,21)
  • InChiKey: ZXXLYCNURFPNQX-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
Mus musculus 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
Trichomonas vaginalis conserved hypothetical protein 0.096 0.3573 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.096 0.3573 0.6975
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.039 0.0587 0.1205
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.096 0.3573 0.4055
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0951 0.3527 0.3992
Treponema pallidum penicillin-binding protein (pbp-3) 0.1945 0.8732 0.8026
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0838 0.2932 0.5479
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0838 0.2932 0.3178
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1207 0.4868 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0951 0.3527 0.6867
Treponema pallidum penicillin-binding protein (pbp-1) 0.2187 1 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1207 0.4868 0.5829
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0838 0.2932 0.6023
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.2187 1 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.0611 0.1255
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1207 0.4868 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1789 0.7915 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0951 0.3527 0.7245

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1100 nM Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay ChEMBL. 20812725
IC50 (binding) = 1100 nM Fluorescent Based Assay BINDINGDB. No reference
IC50 (binding) = 2900 nM Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay ChEMBL. 20812725
IC50 (binding) = 2900 nM Fluorescent Based 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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