Detailed information for compound 1229423

Basic information

Technical information
  • TDR Targets ID: 1229423
  • Name: [4-(benzoyl)phenyl]-(2,6-dimethylmorpholin-4- yl)methanone
  • MW: 323.386 | Formula: C20H21NO3
  • H donors: 0 H acceptors: 2 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C(=O)c1ccc(cc1)C(=O)c1ccccc1
  • InChi: 1S/C20H21NO3/c1-14-12-21(13-15(2)24-14)20(23)18-10-8-17(9-11-18)19(22)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3
  • InChiKey: WYLWBOHMUGWEDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2,6-dimethyl-4-morpholinyl)-[4-(oxo-phenylmethyl)phenyl]methanone
  • (2,6-dimethylmorpholin-4-yl)-(4-phenylcarbonylphenyl)methanone
  • Oprea1_551172
  • T0501-1728
  • MLS000055603
  • SMR000060128
  • Enamine_000204

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2386 0.2386
Echinococcus multilocularis dual specificity protein kinase clk2 0.0465 0.8079 0.8079
Loa Loa (eye worm) hypothetical protein 0.0566 0.9885 0.9885
Echinococcus multilocularis dual specificity 0.0573 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0465 0.8079 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0573 1 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0573 1 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0573 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0573 1 1
Brugia malayi Protein kinase domain containing protein 0.0465 0.8079 0.8079
Loa Loa (eye worm) hypothetical protein 0.0458 0.7964 0.7964
Echinococcus granulosus dual specificity protein kinase clk2 0.0465 0.8079 0.8079
Entamoeba histolytica protein kinase, putative 0.0573 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0465 0.8079 0.8079
Brugia malayi hypothetical protein 0.0112 0.1809 0.1809
Brugia malayi MH2 domain containing protein 0.0144 0.2386 0.2386
Echinococcus granulosus dual specificity 0.0573 1 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0465 0.8079 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0465 0.8079 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0573 1 1
Entamoeba histolytica hypothetical protein 0.0573 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0112 0.1809 0.1809
Giardia lamblia Kinase, CMGC CLK 0.0465 0.8079 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0573 1 1
Echinococcus granulosus hypothetical protein 0.0458 0.7964 0.7964
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2386 0.2386
Plasmodium vivax serine/threonine kinase-1, putative 0.0465 0.8079 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0112 0.1809 0.1809
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0573 1 1
Schistosoma mansoni hypothetical protein 0.0112 0.1809 0.1809
Loa Loa (eye worm) hypothetical protein 0.0566 0.9885 0.9885
Echinococcus multilocularis 0.0458 0.7964 0.7964
Schistosoma mansoni serine/threonine protein kinase 0.0465 0.8079 0.8079
Entamoeba histolytica protein kinase, putative 0.0573 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0112 0.1809 0.1809
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0465 0.8079 0.8079

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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