Detailed information for compound 435909

Basic information

Technical information
  • TDR Targets ID: 435909
  • Name: 7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpho lin-4-yl-1,3-benzoxazin-4-one
  • MW: 374.434 | Formula: C19H26N4O4
  • H donors: 0 H acceptors: 1 LogP: 0.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCOc1ccc2c(c1)oc(nc2=O)N1CCOCC1
  • InChi: 1S/C19H26N4O4/c1-21-4-6-22(7-5-21)8-13-26-15-2-3-16-17(14-15)27-19(20-18(16)24)23-9-11-25-12-10-23/h2-3,14H,4-13H2,1H3
  • InChiKey: BDFPELHCCPJTFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpholino-1,3-benzoxazin-4-one
  • 7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-morpholino-1,3-benzoxazin-4-one
  • 7-[2-(4-methylpiperazino)ethoxy]-2-morpholino-1,3-benzoxazin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase, DNA-activated, catalytic polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
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 Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.6671 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0216 0.6671 0.6671
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.2747 0.2747
Echinococcus multilocularis thyroid hormone receptor alpha 0.0216 0.6671 0.6671
Onchocerca volvulus Bile acid receptor homolog 0.0216 0.6671 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0114 0.3168 0.4748
Loa Loa (eye worm) hypothetical protein 0.0114 0.3168 0.4748
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0114 0.3168 0.3168
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0102 0.2747 0.2747
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.3168 0.4748
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0102 0.2747 0.2747
Brugia malayi nuclear receptor NHR-67 0.0102 0.2747 0.4118
Brugia malayi conserved hypotetical protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) DR-78 0.0102 0.2747 0.4118
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.6671 0.6671
Brugia malayi steroid hormone receptor 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus multilocularis ecdysone induced protein 78C 0.0216 0.6671 0.6671
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0216 0.6671 1
Brugia malayi Nuclear hormone receptor E75 0.0102 0.2747 0.4118
Onchocerca volvulus 0.0102 0.2747 0.4118
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0216 0.6671 0.6671
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0216 0.6671 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0216 0.6671 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0216 0.6671 1
Schistosoma mansoni nuclear hormone receptor 0.0216 0.6671 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0114 0.3168 0.4748
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.2747 0.2747
Brugia malayi hypothetical protein 0.0102 0.2747 0.4118
Schistosoma mansoni zinc finger protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) nuclear receptor NHR-67 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.6671 1
Loa Loa (eye worm) steroid hormone receptor 0.0216 0.6671 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.3006 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0216 0.6671 0.6671
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Brugia malayi nuclear hormone receptor 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0216 0.6671 0.6671
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0216 0.6671 1
Schistosoma mansoni RAR-like nuclear receptor 0.0216 0.6671 1
Onchocerca volvulus 0.0102 0.2747 0.4118
Loa Loa (eye worm) hypothetical protein 0.0114 0.3168 0.4748
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0216 0.6671 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0216 0.6671 1
Brugia malayi nuclear receptor RXR 0.0102 0.2747 0.4118
Brugia malayi nuclear hormone receptor family member odr-7 0.0102 0.2747 0.4118
Schistosoma mansoni steroid hormone receptor ad4bp 0.0216 0.6671 1
Schistosoma mansoni retinoic acid receptor RXR 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.6671 0.6671
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.6671 1
Echinococcus multilocularis FTZ F1 alpha 0.0216 0.6671 0.6671
Schistosoma mansoni nuclear receptor nhr-48 0.0102 0.2747 0.4118
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0102 0.2747 0.2747
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Brugia malayi Nuclear hormone receptor E75 0.0102 0.2747 0.4118
Schistosoma mansoni thyroid hormone receptor 0.0216 0.6671 1
Schistosoma mansoni nuclear hormone receptor 0.0102 0.2747 0.4118
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.6671 0.6671
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Brugia malayi orphan nuclear receptor NR2E1 0.0102 0.2747 0.4118
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.2747 0.4118
Onchocerca volvulus 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Brugia malayi nuclear receptor RXR 0.0114 0.3168 0.4748
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0216 0.6671 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0216 0.6671 1
Brugia malayi hypothetical protein 0.0102 0.2747 0.4118
Echinococcus granulosus nuclear receptor nhr 48 0.0102 0.2747 0.2747
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.3168 0.4748
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0216 0.6671 0.6671
Schistosoma mansoni nuclear receptor 0.0102 0.2747 0.4118
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0102 0.2747 0.4118
Brugia malayi hypothetical protein 0.0114 0.3168 0.4748
Brugia malayi ecdysone receptor 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0216 0.6671 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.6671 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.2747 0.4118
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.3168 0.4748
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.6671 0.6671
Schistosoma mansoni thyroid hormone receptor 0.0216 0.6671 1
Leishmania major hypothetical protein, conserved 0.0114 0.315 0.5
Brugia malayi nuclear receptor NHR-88 0.0216 0.6671 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0216 0.6671 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0216 0.6671 0.6671
Brugia malayi ecdysteroid receptor 0.0216 0.6671 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0216 0.6671 1
Loa Loa (eye worm) nuclear hormone receptor 0.0102 0.2747 0.4118
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0216 0.6671 1
Brugia malayi hypothetical protein 0.0114 0.3168 0.4748
Schistosoma mansoni nuclear hormone receptor 0.0102 0.2747 0.4118
Brugia malayi nuclear receptor NHR-88 0.0102 0.2747 0.4118
Brugia malayi nuclear hormone receptor 0.0102 0.2747 0.4118
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0216 0.6671 1
Schistosoma mansoni nuclear receptor 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.3168 0.4748
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0216 0.6671 0.6671
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0102 0.2747 0.2747
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0216 0.6671 0.6671
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0216 0.6671 0.6671
Echinococcus multilocularis nuclear receptor nhr 48 0.0102 0.2747 0.2747
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0102 0.2747 0.4118
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.6671 1
Brugia malayi Steroid receptor seven-up type 2 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.3168 0.4748
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus granulosus FTZ F1 alpha 0.0216 0.6671 0.6671
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0216 0.6671 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0114 0.3168 0.4748
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0114 0.3168 0.3168
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0102 0.2747 0.2747
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0216 0.6671 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2747 0.4118
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0216 0.6671 1
Echinococcus granulosus ecdysone induced protein 78C 0.0216 0.6671 0.6671
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.2747 0.2747
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0216 0.6671 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0102 0.2747 0.4118
Brugia malayi tailless protein 0.0102 0.2747 0.4118
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.2747 0.2747
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.6671 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0102 0.2747 0.2747
Schistosoma mansoni coup transcription factor 0.0216 0.6671 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0216 0.6671 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.8 uM Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay ChEMBL. 23059543
IC50 (functional) > 85 uM Inhibition of ADP-induced platelet aggregation in human platelet rich plasma ChEMBL. 17336427
IC50 (functional) > 85 uM Inhibition of collagen-induced platelet aggregation in human platelet rich plasma ChEMBL. 17336427

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

2 literature references were collected for this gene.

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