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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21536
CHEMBL21536
Compound Name XANOMELINE
ChEMBL Synonyms Xanomeline | Xanomeline Tartrate | Xanomeline Tartaric Acid
Max Phase 0
Trade Names
Molecular Formula C14H23N3OS

Additional synonyms for CHEMBL21536 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCOc1nsnc1C2=CCCN(C)C2
Standard InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8- ...
Download InChI
Standard InChI Key JOLJIIDDOBNFHW-UHFFFAOYSA-N

Molecule Features

CHEMBL21536 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 3 structural alerts for CHEMBL21536. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL21536

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL21536. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL5763 Cholinesterase Equus caballus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.999
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.996
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.987
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.980
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.885
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.556



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL5763 Cholinesterase Equus caballus 0.999
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.996
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.993
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.992
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.906
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.894
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.392

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
281.4 281.1562 3.96 7 66.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.34 4.01 3.73 1 19 0.71

Compound Cross References

ChemSpider ChemSpider:JOLJIIDDOBNFHW-UHFFFAOYSA-N
Wikipedia Xanomeline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21536



ACToR 131986-45-3
BindinDB 50003359
ChEBI 10056
FDA SRS 9ORI6L73CJ
Guide to Pharmacology 57
IBM Patent System A6C784735C972B1AD18440B8DA3D7881
IBM Patents WO2010024870A1 US6376675 US20010036949 WO1998024445A1 WO2010102218A1 US20100324024 EP1994932A1 EP1954244A1 EP0723781A2 US6074665 US20040002500 US20030181495 EP1171104B1 EP1880715A1 WO2010059773A1 WO2010009290A1 US7625932 US20060199813 WO1998055453A1 US20100041689 WO2003030818A2 WO2007103273A2 EP2124909A2 EP1542668B1 WO1998025903A1 US20050209226 EP1987356A2 EP1830292A1 EP1898954B1 EP0384288B1 EP1504047A1 WO2009094279A1 US20080103105 US20100256186 EP2252151A1 WO2009102574A1 EP1758597A1 US20060258707 US20090176729 US20080194645 EP1461318A2 WO2006067496A1 EP1986647A2 WO2001074797A1 US20030176418 WO2007044693A2 US20060084805 WO1999047171A1 EP1558252A2 EP1147084A1 EP2181992A1 US20070105914 US6369081 WO2007104747A2 EP1874356A2 US20080032965 EP1278525B1 US20010041702 WO2003082190A2 US20030092737 EP1613321A2 WO2009079399A2 WO2005019166A2 EP1622914A2 EP1171104A2 US20060234979 US5750541 WO1996023463A1 US7151107 WO1999025353A1 WO2003045313A2 EP1158973B1 EP1946780A1 US20100029606 US5565475 US7271266 EP1832281A1 WO2010056986A2 EP1278525A2 US20050182103 WO2006017614A1 EP1638931A2 EP0994867B1 WO2005054204A2 EP2258357A2 WO2008119712A1 WO2005027837A2 US7718697 US20070088058 EP2027111A2 US20070032517 US20070244143 US20040248956 WO2006067494A1 EP0821957A2 US20040077594 WO2004050068A1 US7087593 US7307075 EP1841460A2
KEGG Ligand C11767
MolPort MolPort-023-334-334
Nikkaji J489.337I
PharmGKB PA152432579
PubChem 60809
PubChem: Drugs of the Future 12014795
PubChem: Thomson Pharma 15222271
SureChEMBL SCHEMBL121046

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JOLJIIDDOBNFHW-UHFFFAOYSA-N spacer
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