Detailed information for compound 1796084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.486 | Formula: C22H30N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(o1)CNCC[C@]1(CCOC2(C1)CCCC2)c1ccccn1
  • InChi: 1S/C22H30N2O2/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: FSOUBXJSRHPTCP-OAQYLSRUSA-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
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
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.0131 0.0099 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0071 0.7136
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1469 0.2623 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0131 0.0099 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0116 0.0071 0.0096
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0116 0.0071 0.0096
Echinococcus granulosus CD36 class B scavenger receptor 0.0131 0.0099 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0226 0.0279 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0131 0.0099 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.1469 0.2623 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0131 0.0099 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.0099 1
Schistosoma mansoni CD36-like class B scavenger receptor 0.0131 0.0099 1
Chlamydia trachomatis DNA polymerase I 0.0226 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.0099 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0099 1
Echinococcus multilocularis lysosome membrane protein 2 0.0131 0.0099 0.5
Brugia malayi CD36 family protein 0.0131 0.0099 0.0135
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0116 0.0071 0.7136
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0226 0.0279 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0131 0.0099 0.5
Mycobacterium ulcerans DNA polymerase I 0.0226 0.0279 1
Plasmodium falciparum telomerase reverse transcriptase 0.1469 0.2623 1
Giardia lamblia Telomerase catalytic subunit 0.1469 0.2623 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.1469 0.2623 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1469 0.2623 1
Echinococcus granulosus lysosome membrane protein 2 0.0131 0.0099 0.5
Treponema pallidum DNA polymerase I (polA) 0.0226 0.0279 0.5
Brugia malayi Telomerase reverse transcriptase 0.3908 0.7228 1
Leishmania major telomerase reverse transcriptase, putative 0.1469 0.2623 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0131 0.0099 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0131 0.0099 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.1469 0.2623 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0131 0.0099 0.5
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0226 0.0279 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0131 0.0099 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0131 0.0099 0.5
Schistosoma mansoni CD36-like class B scavenger receptor 0.0131 0.0099 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.7 Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay ChEMBL. 24063433
EC50 (functional) = 7.3 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 (binding) = 13 % Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay relative to morphine ChEMBL. 24063433
Efficacy (functional) = 84 % 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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