Detailed information for compound 417454

Basic information

Technical information
  • TDR Targets ID: 417454
  • Name: benzyl 4-(6-morpholin-4-yl-4-oxopyran-2-yl)be nzoate
  • MW: 391.417 | Formula: C23H21NO5
  • H donors: 0 H acceptors: 2 LogP: 3.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(oc(c1)N1CCOCC1)c1ccc(cc1)C(=O)OCc1ccccc1
  • InChi: 1S/C23H21NO5/c25-20-14-21(29-22(15-20)24-10-12-27-13-11-24)18-6-8-19(9-7-18)23(26)28-16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
  • InChiKey: JTKPYFIRSCGPQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl 4-(6-morpholino-4-oxo-pyran-2-yl)benzoate
  • 4-(6-morpholino-4-oxo-2-pyranyl)benzoic acid benzyl ester
  • phenylmethyl 4-(6-morpholin-4-yl-4-oxo-pyran-2-yl)benzoate
  • 4-(4-keto-6-morpholino-pyran-2-yl)benzoic acid benzyl ester
  • phenylmethyl 4-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate
  • phenylmethyl 4-(6-morpholino-4-oxo-pyran-2-yl)benzoate
  • 4-(6-morpholino-4-oxo-2-pyranyl)benzoic acid phenylmethyl ester

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
Echinococcus granulosus caspase 0.0955 1 1
Echinococcus granulosus caspase 8 0.0439 0.3899 0.2218
Trypanosoma cruzi metacaspase, putative 0.0439 0.3899 1
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0955 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Trypanosoma brucei metacaspase 5, putative 0.0439 0.3899 0.5
Echinococcus multilocularis caspase 8 0.0439 0.3899 0.2218
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Brugia malayi Cell death protein 3 precursor 0.0732 0.7355 1
Schistosoma mansoni caspase-7 (C14 family) 0.0955 1 1
Echinococcus multilocularis caspase 3 0.0516 0.4805 0.3373
Trypanosoma cruzi metacaspase, putative 0.0439 0.3899 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0439 0.3899 0.5
Trypanosoma brucei metacaspase 0.0439 0.3899 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Leishmania major metacaspase, putative 0.0439 0.3899 1
Echinococcus granulosus caspase 2 0.0732 0.7355 0.6627
Trypanosoma cruzi metacaspase, putative 0.0439 0.3899 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0313 0.241 0.0319
Trypanosoma brucei metacaspase MCA2 0.0439 0.3899 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Plasmodium vivax hypothetical protein, conserved 0.0439 0.3899 0.5
Plasmodium falciparum metacaspase-like protein 0.0439 0.3899 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0955 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0439 0.3899 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0732 0.7355 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0439 0.3899 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0439 0.3899 0.3348
Trypanosoma brucei Metacaspase-4 0.0439 0.3899 0.5
Echinococcus multilocularis caspase 0.0955 1 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 0.241 0.0319
Echinococcus multilocularis caspase 2 0.0732 0.7355 0.6627
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0439 0.3899 0.5
Loa Loa (eye worm) hypothetical protein 0.0732 0.7355 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0439 0.3899 0.2218
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Plasmodium falciparum metacaspase 1 0.0439 0.3899 0.5
Trypanosoma brucei metacaspase MCA3 0.0439 0.3899 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0732 0.7355 0.6627
Trypanosoma cruzi metacaspase 5, putative 0.0439 0.3899 1
Loa Loa (eye worm) hypothetical protein 0.0439 0.3899 0.3348
Echinococcus granulosus caspase 3 0.0516 0.4805 0.3373
Plasmodium vivax metacaspase 1, putative 0.0439 0.3899 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3899 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0439 0.3899 0.5
Trypanosoma cruzi metacaspase, putative 0.0439 0.3899 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibition of DNA-PK in HeLa cell nuclear extracts ChEMBL. 17371003
IC50 (binding) = 1 uM Inhibition of DNA-PK in HeLa cell nuclear extracts ChEMBL. 17371003
IC50 (binding) > 100 uM Inhibition of ATM kinase ChEMBL. 17371003
IC50 (binding) > 100 uM Inhibition of ATM kinase ChEMBL. 17371003

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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