Detailed information for compound 223127

Basic information

Technical information
  • TDR Targets ID: 223127
  • Name: ethyl N-[4-[(3,5-dimethylphenyl)methyl]-5-eth yl-6-methyl-2-oxo-1H-pyridin-3-yl]carbamate
  • MW: 342.432 | Formula: C20H26N2O3
  • H donors: 2 H acceptors: 3 LogP: 4.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1c(O)nc(c(c1Cc1cc(C)cc(c1)C)CC)C
  • InChi: 1S/C20H26N2O3/c1-6-16-14(5)21-19(23)18(22-20(24)25-7-2)17(16)11-15-9-12(3)8-13(4)10-15/h8-10H,6-7,11H2,1-5H3,(H,21,23)(H,22,24)
  • InChiKey: JJHIYZLWSIGWDT-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]carbamic acid ethyl ester
  • N-[4-(3,5-dimethylbenzyl)-5-ethyl-2-keto-6-methyl-1H-pyridin-3-yl]carbamic acid ethyl ester
  • 4-(3,5-Dimethylbenzyl)-3-ethoxycarbonylamino-5-ethyl-6-methylpyridin-2(1H)-one
  • AIDS-096273
  • AIDS096273

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis Glutamate receptor, ionotropic kainate 3 0.0164 0.4883 0.4883
Schistosoma mansoni glutamate receptor NMDA 0.0122 0.231 0.154
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0248 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0122 0.231 0.231
Brugia malayi Glutamate receptor 1 precursor 0.0103 0.1126 0.5
Echinococcus multilocularis glutamate receptor 2 0.0122 0.231 0.231
Loa Loa (eye worm) glutamate receptor 1 0.0103 0.1126 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0103 0.1126 0.1126
Schistosoma mansoni glutamate receptor kainate 0.0229 0.8816 1
Echinococcus granulosus glutamate receptor 2 0.0122 0.231 0.231
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0164 0.4883 0.4883
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0122 0.231 0.231
Loa Loa (eye worm) glutamate receptor 2 0.0103 0.1126 0.5
Echinococcus multilocularis NMDA receptor 0.0164 0.4883 0.4883
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0248 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0248 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0103 0.1126 0.1126
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0248 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0164 0.4883 0.4883
Schistosoma mansoni glutamate receptor kainate 0.0229 0.8816 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0164 0.4883 0.4883
Echinococcus multilocularis glutamate receptor 2 0.0103 0.1126 0.1126
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0248 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0103 0.1126 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10000 nM Tested for cytotoxic concentration on HIV-I Lai wild type in CEM-SS cell line ChEMBL. 11052800
CC50 (functional) > 10000 nM Tested for cytotoxic concentration on HIV-I Lai wild type in CEM-SS cell line ChEMBL. 11052800
IC50 (functional) = 460 nM Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line ChEMBL. 11052800
IC50 (functional) = 460 nM Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line ChEMBL. 11052800
SI (functional) > 21 Selectivity index is the ratio of CC50 to IC50 ChEMBL. 11052800

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11052800

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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