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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
BindingDB 50003359
ChEBI 10056
FDA SRS 9ORI6L73CJ
Guide to Pharmacology 57
IBM Patent System A6C784735C972B1AD18440B8DA3D7881
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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