Detailed information for compound 327529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.35 | Formula: C22H25BrN2O2
  • H donors: 1 H acceptors: 1 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1ccc(cc1)/C(=C/1\CC2CCC(C1)N2Cc1cocc1)/Br
  • InChi: 1S/C22H25BrN2O2/c1-2-24-22(26)17-5-3-16(4-6-17)21(23)18-11-19-7-8-20(12-18)25(19)13-15-9-10-27-14-15/h3-6,9-10,14,19-20H,2,7-8,11-13H2,1H3,(H,24,26)
  • InChiKey: ZBZQAORTBQOLGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus opioid receptor, mu 1 Starlite/ChEMBL References

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
Entamoeba histolytica protein kinase, putative 0.0078 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0078 1 1
Schistosoma mansoni hypothetical protein 0.0072 0.8949 0.8949
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0072 0.8949 0.8949
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Echinococcus granulosus dual specificity 0.0056 0.658 0.658
Entamoeba histolytica protein kinase domain containing protein 0.0078 1 1
Echinococcus multilocularis dual specificity 0.0056 0.658 0.658
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.658 1
Brugia malayi GSG2 0.0072 0.8949 0.8949
Entamoeba histolytica hypothetical protein 0.0078 1 1
Echinococcus granulosus dual specificity 0.0056 0.658 0.658
Giardia lamblia Kinase, CMGC DYRK 0.0056 0.658 1
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.658 0.658
Echinococcus granulosus serine:threonine protein kinase haspin 0.0072 0.8949 0.8949
Brugia malayi hypothetical protein 0.0072 0.8949 0.8949
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0056 0.658 0.5
Entamoeba histolytica protein kinase, putative 0.0078 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0078 1 1
Echinococcus granulosus dual specificity 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.9864 0.9864
Echinococcus granulosus serine:threonine protein kinase haspin 0.0072 0.8949 0.8949
Loa Loa (eye worm) hypothetical protein 0.0078 0.9864 0.9864
Plasmodium falciparum MO15-related protein kinase 0.0013 0 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0078 1 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0072 0.8949 0.8949
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0056 0.658 0.658
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0056 0.658 0.658
Echinococcus multilocularis dual specificity 0.0056 0.658 0.658
Loa Loa (eye worm) haspin protein kinase 0.0072 0.8949 0.8949
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0078 1 1
Loa Loa (eye worm) haspin protein kinase 0.0072 0.9085 0.9085
Echinococcus granulosus dual specificity 0.0056 0.658 0.658
Schistosoma mansoni serine/threonine protein kinase 0.0078 1 1
Echinococcus multilocularis dual specificity 0.0056 0.658 0.658
Echinococcus multilocularis dual specificity 0.0078 1 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0056 0.658 0.658
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0013 0 0.5
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0072 0.8949 0.8949
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.658 0.658
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0056 0.658 0.658
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0013 0 0.5
Entamoeba histolytica protein kinase, putative 0.0056 0.658 0.658
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0078 1 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0056 0.658 0.658
Loa Loa (eye worm) haspin protein kinase 0.0072 0.8949 0.8949

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.8 nM Binding affinity against delta opioid receptor in mouse hot plate test ChEMBL. 15482911
Ki (binding) = 1.9 nM Binding affinity against mu opioid receptor in mouse hot plate test ChEMBL. 15482911
Ki (binding) = 1.9 nM Binding affinity against mu opioid receptor in mouse hot plate test ChEMBL. 15482911
Ratio (binding) = 2.4 Ratio of binding affinity against mu to that of delta opioid receptor ChEMBL. 15482911
Ratio (binding) = 2.4 Ratio of binding affinity against mu to that of delta opioid receptor ChEMBL. 15482911

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.

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