Detailed information for compound 68684

Basic information

Technical information
  • TDR Targets ID: 68684
  • Name: 4-butan-2-yl-2-(1-methyl-3,6-dihydro-2H-pyrid in-5-yl)-5-propoxy-1,3-oxazole
  • MW: 278.39 | Formula: C16H26N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1oc(nc1C(CC)C)C1=CCCN(C1)C
  • InChi: 1S/C16H26N2O2/c1-5-10-19-16-14(12(3)6-2)17-15(20-16)13-8-7-9-18(4)11-13/h8,12H,5-7,9-11H2,1-4H3
  • InChiKey: IAPYUMKCGRJRRG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-propoxy-4-sec-butyl-oxazole
  • 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-propoxy-4-sec-butyloxazole
  • 3-(4-butan-2-yl-5-propoxy-1,3-oxazol-2-yl)-1-methyl-5,6-dihydro-2H-pyridine
  • 1-methyl-3-(5-propoxy-4-sec-butyl-oxazol-2-yl)-5,6-dihydro-2H-pyridine
  • 1-methyl-3-(5-propoxy-4-sec-butyl-2-oxazolyl)-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 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 japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
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 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
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
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0501 0.6338 0.9571
Entamoeba histolytica protein kinase, putative 0.0259 0.3094 0.3094
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0523 0.6622 1
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0027 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0523 0.6622 0.6622
Leishmania major protein kinase, putative 0.0027 0 0.5
Entamoeba histolytica protein kinase 2, putative 0.0501 0.6338 0.6338
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0501 0.6338 0.9195
Echinococcus multilocularis Glutaredoxin protein 5 0.0496 0.6264 0.8984
Entamoeba histolytica protein kinase, putative 0.0754 0.9716 0.9716
Brugia malayi p70 ribosomal S6 kinase beta 0.0754 0.9716 0.9589
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0501 0.6338 0.9195
Trichomonas vaginalis AGC family protein kinase 0.0259 0.3094 0.3094
Trichomonas vaginalis AGC family protein kinase 0.028 0.3378 0.3378
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0523 0.6622 1
Leishmania major protein kinase, putative 0.0027 0 0.5
Echinococcus multilocularis nervana 2 0.0496 0.6264 0.8984
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0027 0 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0501 0.6338 0.9195
Giardia lamblia Kinase, AGC PKA 0.0501 0.6338 0.5
Entamoeba histolytica protein kinase, putative 0.0776 1 1
Toxoplasma gondii AGC kinase 0.0754 0.9716 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0501 0.6338 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0501 0.6338 1
Trypanosoma cruzi Protein kinase B 0.0523 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0523 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0496 0.6264 0.8984
Schistosoma mansoni serine/threonine-protein kinase 0.0523 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0776 1 1
Echinococcus granulosus nervana 2 0.0496 0.6264 0.8984
Leishmania major serine/threonine-protein kinase a, putative 0.0027 0 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.0776 1 1
Echinococcus multilocularis nervana 2 0.0496 0.6264 0.8984
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0754 0.9716 0.9589
Entamoeba histolytica protein kinase, putative 0.0776 1 1
Trichomonas vaginalis AGC family protein kinase 0.0259 0.3094 0.3094
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0496 0.6264 0.8984
Echinococcus granulosus Glutaredoxin protein 5 0.0496 0.6264 0.8984
Echinococcus multilocularis rac serine:threonine kinase 0.0523 0.6622 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0523 0.6622 0.6622
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0253 0.3019 0.3019
Trypanosoma brucei rac serine-threonine kinase, putative 0.0776 1 1
Leishmania major folate/biopterin transporter, putative 0.0027 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0259 0.3094 0.3094
Echinococcus granulosus nervana 2 0.0496 0.6264 0.8984

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) = 0.97 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) = 0.97 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) = 32 nM In vitro inhibition of acetylcholine induced phosphatidyl inositol hydrolysis in a rat cerebral cortex slice preparation ChEMBL. No reference
Ki (binding) = 0.8 nM Inhibition of [3H]-pirenzepine binding to muscarinic receptor in rat cortical homogenates ChEMBL. No reference
Ki (binding) = 0.8 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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