Detailed information for compound 409848

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.44 | Formula: C22H25NO
  • H donors: 0 H acceptors: 1 LogP: 3.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC2(CC(C1C(C2)c1ccccc1)c1ccccc1)N(C)C
  • InChi: 1S/C22H25NO/c1-23(2)22-13-18(16-9-5-3-6-10-16)21(20(24)15-22)19(14-22)17-11-7-4-8-12-17/h3-12,18-19,21H,13-15H2,1-2H3
  • InChiKey: RMUYNXGKLJHHSG-UHFFFAOYSA-N  

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
Loa Loa (eye worm) TAR-binding protein 0.0052 0.0564 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0239 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0239 1 0.5
Giardia lamblia Rrm3p helicase 0.0239 1 0.5
Loa Loa (eye worm) RNA binding protein 0.0052 0.0564 1
Entamoeba histolytica hypothetical protein, conserved 0.0239 1 0.5
Schistosoma mansoni hypothetical protein 0.0239 1 1
Brugia malayi RNA binding protein 0.0052 0.0564 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0239 1 1
Echinococcus granulosus geminin 0.014 0.5001 0.4702
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0239 1 0.5
Schistosoma mansoni hypothetical protein 0.014 0.5001 0.4702
Trichomonas vaginalis conserved hypothetical protein 0.0239 1 0.5
Echinococcus multilocularis geminin 0.014 0.5001 0.4702
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0239 1 0.5
Schistosoma mansoni hypothetical protein 0.014 0.5001 0.4702
Brugia malayi TAR-binding protein 0.0052 0.0564 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0239 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0052 0.0564 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0239 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0239 1 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0052 0.0564 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0239 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.99 uM Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 16889962
IC50 (functional) = 9.99 uM Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 16889962
IC50 (functional) > 10.57 uM Antiprotozoal activity against chloroquine and pyrimethamine resistant Plasmodium falciparum K1 ChEMBL. 16889962
IC50 (functional) > 10.57 uM Antiprotozoal activity against chloroquine and pyrimethamine resistant Plasmodium falciparum K1 ChEMBL. 16889962
IC50 (ADMET) = 24.57 uM Cytotoxicity against L6 cells ChEMBL. 16889962
Ratio IC50 (functional) = 2.32 Selectivity index, IC50 for L6 cells/IC50 for Plasmodium falciparum K1 ChEMBL. 16889962
Ratio IC50 (functional) = 2.46 Selectivity index, IC50 for L6 cells/ IC50 for Trypanosoma brucei rhodesience ChEMBL. 16889962

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16889962
Trypanosoma brucei gambiense 16889962

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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