Detailed information for compound 1796083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.551 | Formula: C22H30N2OS
  • H donors: 1 H acceptors: 1 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(s1)CNCC[C@]1(CCOC2(C1)CCCC2)c1ccccn1
  • InChi: 1S/C22H30N2OS/c1-18-7-8-19(26-18)16-23-14-11-21(20-6-2-5-13-24-20)12-15-25-22(17-21)9-3-4-10-22/h2,5-8,13,23H,3-4,9-12,14-17H2,1H3/t21-/m1/s1
  • InChiKey: ZQWLJMFFLMCLNJ-OAQYLSRUSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 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
Brugia malayi Death domain containing protein 0.0014 0.000000036902 0.000000036902
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0074 0.2624 0.372
Schistosoma mansoni hypothetical protein 0.0174 0.7053 1
Schistosoma mansoni hypothetical protein 0.0174 0.7053 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0074 0.2624 0.372
Loa Loa (eye worm) hypothetical protein 0.0015 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0118 0.4587 0.6504
Echinococcus granulosus geminin 0.0174 0.7053 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.000000036902 0.000000052325
Schistosoma mansoni calcium-activated potassium channel 0.0112 0.4332 0.6142
Loa Loa (eye worm) hypothetical protein 0.0059 0.1982 0.1982
Loa Loa (eye worm) hypothetical protein 0.0118 0.4587 0.4587
Echinococcus multilocularis small conductance calcium activated potassium 0.0118 0.4587 0.6504
Leishmania major ion transport protein-like protein 0.01 0.3785 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1714 0.1714
Echinococcus granulosus Ankyrin 0.0015 0.0005 0.0008
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0241 1 1
Onchocerca volvulus Netrin receptor homolog 0.0014 0 0.5
Echinococcus multilocularis geminin 0.0174 0.7053 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0005 0.0008
Trypanosoma cruzi ion transport protein, putative 0.01 0.3785 0.5
Trypanosoma cruzi ion transport protein, putative 0.01 0.3785 0.5
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.000000036902 0.000000052325
Echinococcus multilocularis Ankyrin 0.0015 0.0005 0.0008
Brugia malayi Uncoordinated protein 44 0.0014 0.000000036902 0.000000036902
Schistosoma mansoni calcium-activated potassium channel 0.0118 0.4587 0.6504
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.000000036902 0.000000052325
Brugia malayi Protein kinase domain containing protein 0.0014 0.000000036902 0.000000036902
Echinococcus granulosus small conductance calcium activated potassium 0.0118 0.4587 0.6504

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.8 Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay ChEMBL. 24063433
Efficacy (functional) = 96 % Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay relative to morphine ChEMBL. 24063433

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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