Detailed information for compound 448294

Basic information

Technical information
  • TDR Targets ID: 448294
  • Name: (5,8-diphenyl-1-pyrrolidin-1-yl-3-bicyclo[2.2 .2]octanyl) 2-(diethylamino)acetate
  • MW: 460.651 | Formula: C30H40N2O2
  • H donors: 0 H acceptors: 1 LogP: 5.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CC(=O)OC1CC2(CC(C1C(C2)c1ccccc1)c1ccccc1)N1CCCC1)CC
  • InChi: 1S/C30H40N2O2/c1-3-31(4-2)22-28(33)34-27-21-30(32-17-11-12-18-32)19-25(23-13-7-5-8-14-23)29(27)26(20-30)24-15-9-6-10-16-24/h5-10,13-16,25-27,29H,3-4,11-12,17-22H2,1-2H3
  • InChiKey: MYEKLRYVQDHWEU-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(diethylamino)acetic acid [5,8-diphenyl-1-(1-pyrrolidinyl)-3-bicyclo[2.2.2]octanyl] ester
  • (5,8-diphenyl-1-pyrrolidin-1-yl-3-bicyclo[2.2.2]octanyl) 2-(diethylamino)ethanoate
  • 2-(diethylamino)acetic acid (5,8-diphenyl-1-pyrrolidino-3-bicyclo[2.2.2]octanyl) ester

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
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.1089 0 0.5
Trypanosoma brucei Prostaglandin E synthase 0.1089 0 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.1089 0 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.1089 0 0.5
Onchocerca volvulus 0.1089 0 0.5
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.145613 1 0.5
Onchocerca volvulus 0.145613 1 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.145613 1 0.5
Toxoplasma gondii prostaglandin-E synthase 0.145613 1 0.5
Trypanosoma brucei Prostaglandin E synthase 0.145613 1 0.5
Toxoplasma gondii prostaglandin-E synthase 0.1089 0 0.5
Loa Loa (eye worm) hypothetical protein 0.145613 1 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0900242 0 0.5
Brugia malayi hypothetical protein 0.145613 1 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.145613 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1089 0 0.5
Brugia malayi hypothetical protein 0.1089 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2 uM Antiplasmodial activity against chloroquine and pyremethamine-resistant Plasmodium falciparum K1 after 48 hrs by microplate assay ChEMBL. 17544672
IC50 (functional) = 0.2 uM Antiplasmodial activity against chloroquine and pyremethamine-resistant Plasmodium falciparum K1 after 48 hrs by microplate assay ChEMBL. 17544672
IC50 (functional) = 0.2 uM Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 ChEMBL. 18571774
IC50 (functional) = 0.2 uM Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 after 48 hrs as [3H]hypoxanthine uptake ChEMBL. 19395265
IC50 (functional) = 0.72 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by microplate assay ChEMBL. 17544672
IC50 (functional) = 0.72 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by microplate assay ChEMBL. 17544672
IC50 (functional) = 0.72 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by microplate assay ChEMBL. 18571774
IC50 (functional) = 0.72 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by alamar blue assay ChEMBL. 19395265
IC50 (ADMET) = 49 uM Cytotoxicity against rat L6 cells after 72 hrs by microplate assay ChEMBL. 17544672
Ratio IC50 (functional) = 68.06 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma brucei rhodesiense ChEMBL. 17544672
Ratio IC50 (functional) = 245 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Plasmodium falciparum K1 ChEMBL. 17544672

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 17544672
Plasmodium falciparum ChEMBL23 17544672

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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