Detailed information for compound 329475

Basic information

Technical information
  • TDR Targets ID: 329475
  • Name: 2-diethylaminoethyl 2-(4-oxo-2-phenylchromen- 8-yl)acetate
  • MW: 379.449 | Formula: C23H25NO4
  • H donors: 0 H acceptors: 2 LogP: 3.74 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCOC(=O)Cc1cccc2c1oc(cc2=O)c1ccccc1)CC
  • InChi: 1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3
  • InChiKey: ZMLZQKCBYPEYMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-diethylaminoethyl 2-(4-oxo-2-phenyl-chromen-8-yl)acetate
  • 2-(4-oxo-2-phenyl-1-benzopyran-8-yl)acetic acid 2-diethylaminoethyl ester
  • 2-diethylaminoethyl 2-(4-oxo-2-phenyl-chromen-8-yl)ethanoate
  • 2-(4-keto-2-phenyl-chromen-8-yl)acetic acid 2-diethylaminoethyl ester
  • LM 985
  • 2-(4-oxo-2-phenyl-8-chromenyl)acetic acid 2-diethylaminoethyl ester
  • NCI60_002422
  • AIDS156214
  • AIDS-156214
  • NSC293015 (HYDROCHLORIDE)
  • NCIMech_000531
  • 2-(Diethylamino)ethyl (4-oxo-2-phenyl-4H-chromen-8-yl)acetate
  • 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester-
  • 87626-57-1 (HYDROCHLORIDE)
  • 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester
  • Flavone acetic acid diethanolamine ester
  • LM-985
  • Oxo-4-phenyl-2,4,H-1-benzopyran-8-yl 2-diethylaminoethyl acetate hcl

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.07 0.3615 0.3615
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0832 0.7417 0.7417
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0664 0.2583 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0832 0.7417 0.7417
Chlamydia trachomatis glutamine binding protein 0.0664 0.2583 0.5
Echinococcus multilocularis glutamate receptor 2 0.07 0.3615 0.3615
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0832 0.7417 0.7417
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0664 0.2583 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.07 0.3615 0.3615
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0923 1 1
Echinococcus granulosus glutamate receptor 2 0.0832 0.7417 0.7417
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0832 0.7417 0.7417
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0664 0.2583 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0664 0.2583 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0664 0.2583 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0832 0.7417 0.7417
Brugia malayi Glutamate receptor 2 precursor 0.07 0.3615 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0923 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0832 0.7417 0.7417
Echinococcus multilocularis glutamate receptor 2 0.0832 0.7417 0.7417
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0832 0.7417 0.7417
Schistosoma mansoni glutamate receptor NMDA 0.0832 0.7417 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0832 0.7417 0.7417
Loa Loa (eye worm) glutamate receptor 2 0.07 0.3615 0.5
Brugia malayi Glutamate receptor 1 precursor 0.07 0.3615 0.5
Loa Loa (eye worm) glutamate receptor 1 0.07 0.3615 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 8.7 uM Inhibitory concentration against cytochrome P450 2D6 ChEMBL. 15481972
IC50 (ADMET) = 8.7 uM Inhibitory concentration against cytochrome P450 2D6 ChEMBL. 15481972

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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