Detailed information for compound 409963

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.573 | Formula: C26H34N4O4
  • H donors: 5 H acceptors: 4 LogP: 3.36 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCCNC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C26H34N4O4/c31-23(29-22(24(32)33)11-19-15-28-21-5-2-1-4-20(19)21)6-3-7-27-25(34)30-26-12-16-8-17(13-26)10-18(9-16)14-26/h1-2,4-5,15-18,22,28H,3,6-14H2,(H,29,31)(H,32,33)(H2,27,30,34)/t16?,17?,18?,22-,26?/m0/s1
  • InChiKey: HYICMKSASAZTSW-ZYTNRUGMSA-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
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 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) hypothetical protein 0.2623 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0696 0.1089 0.1089
Mycobacterium ulcerans hypothetical protein 0.046 0 0.5
Onchocerca volvulus 0.2162 0.7871 0.7871
Loa Loa (eye worm) hypothetical protein 0.0744 0.1313 0.1313
Echinococcus multilocularis fibrillin 1 0.0696 0.1089 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0696 0.1089 0.1089
Echinococcus granulosus laminin 0.0696 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.2623 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0696 0.1089 0.0986
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0596 0.0626 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0534 0.0342 0.314
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2623 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0596 0.0626 0.5
Brugia malayi Fibulin-1 precursor 0.0696 0.1089 0.1089
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0696 0.1089 0.1089
Onchocerca volvulus Arrow homolog 0.0696 0.1089 0.1089
Echinococcus multilocularis laminin 0.0696 0.1089 1
Onchocerca volvulus 0.2623 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0696 0.1089 0.1089
Echinococcus multilocularis glycoprotein Antigen 5 0.0534 0.0342 0.314
Echinococcus multilocularis tissue type plasminogen activator 0.0596 0.0626 0.575
Loa Loa (eye worm) hypothetical protein 0.0596 0.0626 0.0626
Loa Loa (eye worm) hypothetical protein 0.0696 0.1089 0.1089
Onchocerca volvulus 0.0596 0.0626 0.0626
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0696 0.1089 0.1089
Echinococcus multilocularis Mastin 0.0534 0.0342 0.314
Echinococcus granulosus tissue type plasminogen activator 0.0596 0.0626 0.575
Brugia malayi Kringle domain containing protein 0.0596 0.0626 0.0626
Loa Loa (eye worm) TK/ROR protein kinase 0.0596 0.0626 0.0626
Loa Loa (eye worm) hypothetical protein 0.0696 0.1089 0.1089
Schistosoma mansoni egf-like domain protein 0.0696 0.1089 0.1089
Loa Loa (eye worm) hypothetical protein 0.0696 0.1089 0.1089
Loa Loa (eye worm) hypothetical protein 0.0696 0.1089 0.1089
Leishmania major hypothetical protein, conserved 0.0596 0.0626 0.5
Echinococcus granulosus Mastin 0.0534 0.0342 0.314
Brugia malayi Protein kinase domain containing protein 0.0596 0.0626 0.0626
Toxoplasma gondii PAN domain-containing protein 0.1611 0.5321 1
Echinococcus multilocularis enteropeptidase 0.0534 0.0342 0.314
Trypanosoma cruzi hypothetical protein, conserved 0.0596 0.0626 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0696 0.1089 0.0986
Echinococcus granulosus enteropeptidase 0.0534 0.0342 0.314
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0696 0.1089 0.1089
Echinococcus granulosus Tolloid protein 1 0.0696 0.1089 1
Echinococcus multilocularis Tolloid protein 1 0.0696 0.1089 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0534 0.0342 0.0342
Schistosoma mansoni hypothetical protein 0.0596 0.0626 0.0626
Toxoplasma gondii PAN domain-containing protein 0.1611 0.5321 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2623 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.4 uM Inhibition of mouse recombinant soluble Epoxide hydrolase ChEMBL. 16908134
IC50 (binding) = 8.4 uM Inhibition of mouse recombinant soluble Epoxide hydrolase ChEMBL. 16908134
Solubility > 500 uM Solubility in sodium phosphate buffer at pH 7.4 ChEMBL. 16908134

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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