Detailed information for compound 164046

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.439 | Formula: C19H29NO2
  • H donors: 1 H acceptors: 1 LogP: 3.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H](CN1CC[C@]2(C([C@@H]1Cc1c2ccc(c1)O)(C)C)C)C
  • InChi: 1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19+/m0/s1
  • InChiKey: QPWYZQIIZHEABR-SOVGHPHASA-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
Rattus norvegicus Glutamate NMDA 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
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
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 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0025 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.015 1 1
Echinococcus granulosus carboxylesterase 5A 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0523 0.0523
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0523 0.0523
Onchocerca volvulus 0.0025 0 0.5
Echinococcus granulosus acetylcholinesterase 0.015 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.015 1 1
Echinococcus granulosus acetylcholinesterase 0.015 1 1
Loa Loa (eye worm) carboxylesterase 0.015 1 1
Echinococcus multilocularis acetylcholinesterase 0.015 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Onchocerca volvulus 0.0025 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0 0.5
Brugia malayi Carboxylesterase family protein 0.015 1 1
Onchocerca volvulus 0.0025 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.015 1 1
Onchocerca volvulus 0.0025 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.015 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 81 mg kg-1 Effective dose at which half of the mice were protected against the lethality induced by 200 mg/kg NMDA. ChEMBL. 9288174
ID50 (functional) = 81 mg kg-1 Effective dose at which half of the mice were protected against the lethality induced by 200 mg/kg NMDA. ChEMBL. 9288174
Ki (binding) = 685 nM l-1 Inhibition of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor in rat brain cortical membranes. ChEMBL. 9288174
Ki (binding) = 685 nM l-1 Inhibition of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor in rat brain cortical membranes. ChEMBL. 9288174
Ki (binding) = 1340 nM l-1 Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes. ChEMBL. 9288174
Ki (binding) = 1340 nM l-1 Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes. ChEMBL. 9288174

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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