Compound Detail
CHEMBL201016
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C[N+](C)(CC#CCN1OCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL201016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSYYTTOLDWKQNE-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1181949 |
| Active Moiety | CHEMBL1181949 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
2.55
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.18
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.08
Kd 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.08 | 7.08 | 83.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 4.35 | 4.35 | 44668.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 83.18 | nM | 7.08 | Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2 | 16392821 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 44668.36 | nM | 4.35 | Potency at muscarinic receptor M3 in guinea pig ileum | 16392821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M2 | 4 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M1 | 2 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M3 | 2 |
Data from ChEMBL 36 via Core Engine