Detailed information for compound 159772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.497 | Formula: C23H30N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(=O)N(C1CCN(CC1C)CCc1ccccc1)c1ccccc1
  • InChi: 1S/C23H30N2O2/c1-19-17-24(15-13-20-9-5-3-6-10-20)16-14-22(19)25(23(26)18-27-2)21-11-7-4-8-12-21/h3-12,19,22H,13-18H2,1-2H3
  • InChiKey: BPQBOYKVKMDZQU-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
Rattus norvegicus Mu opioid receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis gamma secretase subunit aph 1 0.1968 0.186 0.1633
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1968 0.186 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0619 0.0271 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0619 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.1968 0.186 1
Trypanosoma brucei Aph-1 protein, putative 0.0767 0.0445 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.8881 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0619 0.0271 0.6082
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0619 0.0271 0.6082
Loa Loa (eye worm) phosphatidylinositol 3 0.0619 0.0271 0.1456
Leishmania major hypothetical protein, conserved 0.3225 0.334 1
Trypanosoma cruzi Aph-1 protein, putative 0.0767 0.0445 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Echinococcus granulosus gamma secretase subunit aph 1 0.1968 0.186 0.1633
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0619 0.0271 0.6082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.3106 0.32 1
Brugia malayi gamma-secretase subunit aph-1 0.1968 0.186 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trypanosoma cruzi Aph-1 protein, putative 0.0767 0.0445 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Giardia lamblia GTOR 0.0619 0.0271 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0619 0.0271 0.6082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0619 0.0271 0.1456
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0619 0.0271 0.6082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0619 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 3.24 min Duration of analgesic effect using mouse hot plate assay ChEMBL. 2170652
Duration (functional) = 3.24 min Duration of analgesic effect using mouse hot plate assay ChEMBL. 2170652
Duration (functional) = 9.16 min Duration of analgesic effect using mouse hot plate assay ChEMBL. 2170652
Duration (functional) = 9.16 min Duration of analgesic effect using mouse hot plate assay ChEMBL. 2170652
Duration (functional) = 15.95 min Duration of action of the compound in mouse hot plate, less than 9 min at 8 times ED50 was evaluated ChEMBL. 2170652
Duration (functional) = 15.95 min Duration of action of the compound in mouse hot plate, less than 9 min at 8 times ED50 was evaluated ChEMBL. 2170652
ED50 (functional) = 0.0016 mg kg-1 Tested for analgesic activity using hot plate technique at 55 degree centigrade in the mouse ChEMBL. 2170652
ED50 (functional) = 0.0016 mg kg-1 Tested for analgesic activity using hot plate technique at 55 degree centigrade in the mouse ChEMBL. 2170652
ED50 (functional) = 0.041 mg kg-1 Analgesic activity using mouse hot plate technique at 55 degree centigrade ChEMBL. 2170652
ED50 (functional) = 0.041 mg kg-1 Analgesic activity using mouse hot plate technique at 55 degree centigrade ChEMBL. 2170652
Ki (binding) = 0.33 nM Ability to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes. ChEMBL. 2170652
Ki (binding) = 0.33 nM Ability to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes. ChEMBL. 2170652
Ki (binding) = 0.86 nM Ability to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes. ChEMBL. 2170652
Ki (binding) = 0.86 nM Ability to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes. ChEMBL. 2170652

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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