Detailed information for compound 1844507

Basic information

Technical information
  • TDR Targets ID: 1844507
  • Name: (8E)-8-hydroxyimino-3-methyl-2-[1-[3-(phenoxy )phenyl]ethyl]-7,8a-dihydro-6H-pyrrolo[2,1-b] [1,3]oxazin-4-one
  • MW: 378.421 | Formula: C22H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/1\CCN2C1OC(=C(C2=O)C)C(c1cccc(c1)Oc1ccccc1)C
  • InChi: 1S/C22H22N2O4/c1-14(16-7-6-10-18(13-16)27-17-8-4-3-5-9-17)20-15(2)21(25)24-12-11-19(23-26)22(24)28-20/h3-10,13-14,22,26H,11-12H2,1-2H3/b23-19+
  • InChiKey: FCRGQYVKIZANDE-FCDQGJHFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (8E)-8-hydroximino-3-methyl-2-[1-[3-(phenoxy)phenyl]ethyl]-7,8a-dihydro-6H-pyrrolo[2,1-b][1,3]oxazin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus NADH-ubiquinone oxidoreductase chain 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I;IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000298,Cytochrome c oxidase, subunit III;IPR000568,ATPase, F0 compl Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum expressed protein Get druggable targets OG5_128714 All targets in OG5_128714
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Mycobacterium ulcerans NADH dehydrogenase subunit H Get druggable targets OG5_128714 All targets in OG5_128714
Echinococcus granulosus NADH dehydrogenase subunit 1 Get druggable targets OG5_128714 All targets in OG5_128714
Candida albicans NADH dehydrogenase subunit 1 Get druggable targets OG5_128714 All targets in OG5_128714
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 Nuclear hormone receptor family member nhr-40 0.1828 1 1
Onchocerca volvulus 0.1828 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0966 0.1071 0.1071
Echinococcus granulosus FTZ F1 alpha 0.1828 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1828 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1828 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1828 1 1
Schistosoma mansoni thyroid hormone receptor 0.1828 1 1
Brugia malayi Steroid receptor seven-up type 2 0.1828 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0966 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Schistosoma mansoni thyroid hormone receptor 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Onchocerca volvulus Bile acid receptor homolog 0.1828 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1828 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Echinococcus multilocularis FTZ F1 alpha 0.1828 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.0966 0.1071 0.1071
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1828 1 1
Brugia malayi nuclear receptor RXR 0.0966 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0966 0.1071 0.1071
Brugia malayi nuclear hormone receptor 0.1828 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.1828 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1828 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1828 1 1
Schistosoma mansoni nuclear hormone receptor 0.1828 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1828 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0966 0.1071 0.1071
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1828 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1828 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1828 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1828 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1828 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1828 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0966 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.1828 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1828 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1828 1 1
Brugia malayi nuclear receptor NHR-88 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1828 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0966 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.0966 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.0966 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.1828 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1828 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1828 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1828 1 1
Schistosoma mansoni coup transcription factor 0.1828 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0966 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1828 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1828 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.1828 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1828 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1828 1 1
Brugia malayi hypothetical protein 0.0966 0.1071 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.1828 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0966 0.1071 0.1071
Brugia malayi steroid hormone receptor 0.1828 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1828 1 1
Loa Loa (eye worm) hypothetical protein 0.0966 0.1071 0.1071
Brugia malayi hypothetical protein 0.0966 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.1828 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1828 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1828 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1828 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1828 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1828 1 1
Loa Loa (eye worm) steroid hormone receptor 0.1828 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.92 uM Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity ChEMBL. 16218678
IC50 (binding) = 3.44 uM Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH-ubiquinone oxidoreductase activity ChEMBL. 16218678

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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