Detailed information for compound 54343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.472 | Formula: C22H29NO
  • H donors: 1 H acceptors: 1 LogP: 4.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1C[C@H](C)C2C3(C1)CCN(C2Cc1c3cc(O)cc1)CC1CC1
  • InChi: 1S/C22H29NO/c1-14-9-15(2)21-20-10-17-5-6-18(24)11-19(17)22(21,12-14)7-8-23(20)13-16-3-4-16/h5-6,11,15-16,20-21,24H,1,3-4,7-10,12-13H2,2H3/t15-,20?,21?,22?/m0/s1
  • InChiKey: QEAZMBWBBDVWSW-VZCIEFFHSA-N  

Network

Hover on a compound node to display the structore

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 NEDD8-activating enzyme E1 catalytic subunit 0.0067 0.1915 0.5
Trichomonas vaginalis conserved hypothetical protein 0.026 1 1
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0067 0.1915 0.5
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0048 0.1142 0.1142
Trypanosoma cruzi hypothetical protein, conserved 0.026 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.026 1 1
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0067 0.1915 0.5
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0067 0.1915 0.5
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0067 0.1915 0.5
Trypanosoma brucei nucleoside 2-deoxyribosyltransferase 0.026 1 1
Trypanosoma cruzi hypothetical protein 0.026 1 1
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0067 0.1915 0.5
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0021 0 0.5
Trypanosoma cruzi hypothetical protein 0.026 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.026 1 1
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0021 0 0.5
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0067 0.1915 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.89 uM kg-1 Inhibition of morphine analgesia in modified rat tail flick test. ChEMBL. 6796691
ED50 (functional) = 0.89 uM kg-1 Inhibition of morphine analgesia in modified rat tail flick test. ChEMBL. 6796691
ED50 (functional) = 5.3 uM kg-1 Inhibition of acetic acid induced mouse writhing assay following s.c. administration. ChEMBL. 6796691
ED50 (functional) = 5.3 uM kg-1 Inhibition of acetic acid induced mouse writhing assay following s.c. administration. ChEMBL. 6796691

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.