Detailed information for compound 1463047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.621 | Formula: C26H40N4O2
  • H donors: 2 H acceptors: 1 LogP: 4.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCCOc1ccc(cc1)NC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C26H40N4O2/c1-29-9-11-30(12-10-29)8-2-3-13-32-24-6-4-23(5-7-24)27-25(31)28-26-17-20-14-21(18-26)16-22(15-20)19-26/h4-7,20-22H,2-3,8-19H2,1H3,(H2,27,28,31)
  • InChiKey: INODXWLZQOPUDX-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

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
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein 0.0158 0.055 0.4086
Echinococcus multilocularis dual specificity protein phosphatase 0.0158 0.055 0.055
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.1149 0.7307 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0275 0.1346 0.3539
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1149 0.7307 1
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0585 0.3457 0.4732
Trichomonas vaginalis hypothetical protein 0.1149 0.7307 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1149 0.7307 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1544 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1149 0.7307 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0078 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0078 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0078 0 0.5
Schistosoma mansoni apoptosis regulator bax 0.0275 0.1346 0.3539
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0078 0 0.5
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.0635 0.3805 0.5207
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1149 0.7307 1
Chlamydia trachomatis replicative DNA helicase 0.0635 0.3805 0.5207
Loa Loa (eye worm) dual specificity phosphatase 0.0158 0.055 0.4086
Schistosoma mansoni dual specificity protein phosphatase 0.0158 0.055 0.1446
Echinococcus granulosus dual specificity protein phosphatase 0.0158 0.055 0.055
Leishmania major pteridine reductase 1 0.0078 0 0.5
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0635 0.3805 0.5207
Leishmania major oxidoreductase-like protein 0.0078 0 0.5
Schistosoma mansoni Replicative DNA helicase 0.0635 0.3805 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0275 0.1346 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0078 0 0.5
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0635 0.3805 0.5207
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0635 0.3805 0.5207
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0078 0 0.5
Onchocerca volvulus 0.0158 0.055 1
Schistosoma mansoni hypothetical protein 0.0275 0.1346 0.3539
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.0816 0.1117
Trypanosoma brucei oxidoreductase-like protein 0.0078 0 0.5
Schistosoma mansoni hypothetical protein 0.0275 0.1346 0.3539
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0078 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1149 0.7307 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0275 0.1346 0.1346
Loa Loa (eye worm) twinkle helicase 0.0182 0.0708 0.5258
Loa Loa (eye worm) apoptosis regulator protein 0.0275 0.1346 1
Treponema pallidum replicative DNA helicase (dnaB) 0.0635 0.3805 0.5
Schistosoma mansoni hypothetical protein 0.0275 0.1346 0.3539
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.0816 0.1117
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0078 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.1149 0.7307 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.1346 1
Giardia lamblia Dual specificity phosphatase, catalytic 0.0158 0.055 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0275 0.1346 0.1346
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1149 0.7307 1
Trypanosoma brucei pteridine reductase 1 0.0078 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44.8 nM Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay ChEMBL. 21070033

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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