Detailed information for compound 1170399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.447 | Formula: C20H28N2O4
  • H donors: 0 H acceptors: 1 LogP: 2.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc2c1C(=O)C(O2)(CN1CCCC1)CN1CCCC1
  • InChi: 1S/C20H28N2O4/c1-24-15-11-16(25-2)18-17(12-15)26-20(19(18)23,13-21-7-3-4-8-21)14-22-9-5-6-10-22/h11-12H,3-10,13-14H2,1-2H3
  • InChiKey: QEUPMUKENQOQSF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Toxoplasma gondii cathepsin CPC1 0.0324 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.0324 1 1
Echinococcus multilocularis geminin 0.0191 0.336 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0324 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0324 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0324 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0324 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0257 0.665 0.5
Echinococcus granulosus geminin 0.0191 0.336 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0201 0.3886 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0324 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 100 % Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced TNFalpha production at 10 uM treated 30 mins before LPS challenge measured after 24 hrs by ELISA relative to control ChEMBL. 20430485
Inhibition (functional) = 100 % Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-6 production at 10 uM treated 30 mins before LPS challenge measured after 24 hrs by ELISA relative to control ChEMBL. 20430485
IZ (functional) = 14 mm Antifungal activity against Candida albicans NCIM 3100 after 72 hrs by disc diffusion method ChEMBL. 20430485
IZ (functional) = 18 mm Antibacterial activity against Escherichia coli NCIM 2065 after 24 hrs by disc diffusion method ChEMBL. 20430485
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli NCIM 2065 after 24 hrs by disc diffusion method ChEMBL. 20430485
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans NCIM 3100 after 72 hrs by disc diffusion method ChEMBL. 20430485

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

No literature references available for this target.

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