Detailed information for compound 166043

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]1Cc1c2c(O)ccc1)(C)C)C)C
  • InChi: 1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13-,16+,19-/m0/s1
  • InChiKey: ZWLVSTPPZRONRZ-CRFBAAHOSA-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 Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
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:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
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
Mycobacterium tuberculosis Probable aminotransferase 0.0482 1 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0482 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0068 0.0591 0.1255
Echinococcus multilocularis Aminotransferase class III 0.0068 0.0591 1
Brugia malayi hypothetical protein 0.0248 0.4678 0.9927
Plasmodium vivax ornithine aminotransferase, putative 0.0068 0.0591 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0249 0.4712 1
Echinococcus granulosus ornithine aminotransferase 0.0068 0.0591 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0068 0.0591 1
Onchocerca volvulus 0.0249 0.4712 1
Brugia malayi sulfakinin receptor protein 0.0248 0.4678 0.9927
Echinococcus multilocularis ornithine aminotransferase 0.0068 0.0591 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0068 0.0591 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0482 1 1
Echinococcus granulosus Aminotransferase class III 0.0068 0.0591 1
Brugia malayi Pax transcription factor protein 2 0.0249 0.4712 1
Loa Loa (eye worm) hypothetical protein 0.0248 0.4678 0.9927
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0068 0.0591 0.5
Mycobacterium ulcerans hypothetical protein 0.0482 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0068 0.0591 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0482 1 0.5
Plasmodium falciparum ornithine aminotransferase 0.0068 0.0591 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0068 0.0591 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.8 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) = 0.8 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) = 15 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) = 15 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) = 20.9 nM l-1 Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes. ChEMBL. 9288174
Ki (binding) = 20.9 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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