Detailed information for compound 69430

Basic information

Technical information
  • TDR Targets ID: 69430
  • Name: 4-benzyl-5-methoxy-2-(1-methyl-3,6-dihydro-2H -pyridin-5-yl)-1,3-oxazole
  • MW: 284.353 | Formula: C17H20N2O2
  • H donors: 0 H acceptors: 1 LogP: 2.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1oc(nc1Cc1ccccc1)C1=CCCN(C1)C
  • InChi: 1S/C17H20N2O2/c1-19-10-6-9-14(12-19)16-18-15(17(20-2)21-16)11-13-7-4-3-5-8-13/h3-5,7-9H,6,10-12H2,1-2H3
  • InChiKey: DABJXZZHVCQCEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-benzyl-5-methoxy-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)oxazole
  • 5-methoxy-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(phenylmethyl)-1,3-oxazole
  • 3-[5-methoxy-4-(phenylmethyl)-1,3-oxazol-2-yl]-1-methyl-5,6-dihydro-2H-pyridine
  • 3-[5-methoxy-4-(phenylmethyl)oxazol-2-yl]-1-methyl-5,6-dihydro-2H-pyridine
  • 3-[5-methoxy-4-(phenylmethyl)-2-oxazolyl]-1-methyl-5,6-dihydro-2H-pyridine
  • 3-[4-(benzyl)-5-methoxy-oxazol-2-yl]-1-methyl-5,6-dihydro-2H-pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor Starlite/ChEMBL No 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 Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Neuropeptide F receptor homolog 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0037 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0037 1 1
Onchocerca volvulus 0.0006 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0037 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0037 1 1
Brugia malayi Isocitrate dehydrogenase 0.0037 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0037 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0037 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0037 1 1
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0037 1 1
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0037 1 1
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0037 1 1
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0037 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0037 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0037 1 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0037 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0037 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) > 30 mg kg-1 In vivo antagonist activity measured as inhibition of oxotremorine induced tremors in mice at 1 mg/kg of ip administration ChEMBL. No reference
AD50 (functional) > 30 mg kg-1 In vivo antagonist activity measured as inhibition of oxotremorine induced tremors in mice at 1 mg/kg of ip administration ChEMBL. No reference
IC50 (functional) = 758 nM In vitro inhibition of acetylcholine induced phosphatidyl inositol hydrolysis in a rat cerebral cortex slice preparation ChEMBL. No reference
Ki (binding) = 16 nM Inhibition of [3H]-pirenzepine binding to muscarinic receptor in rat cortical homogenates ChEMBL. No reference
Ki (binding) = 16 nM Inhibition of [3H]-pirenzepine binding to muscarinic receptor in rat cortical homogenates ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.