Compound Detail
CHEMBL2261155
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C[S+](C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL2261155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQOPEXWGDDJPPJ-HPGRIBHPSA-M |
| Parent Compound | CHEMBL3139843 |
| Active Moiety | CHEMBL3139843 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
3.44
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.07 | 6.07 | 851.1 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 6.01 | 6.01 | 977.2 | 2 |
| Muscarinic receptor 2 CHEMBL1075061 | Kd | 5.72 | 5.72 | 1905.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 851.14 | nM | 6.07 | Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor a... | - |
| Unchecked | Kd | = | 851.14 | nM | 6.07 | Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor a... | - |
| Muscarinic acetylcholine receptor M3 | Kd | = | 977.24 | nM | 6.01 | Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 m... | - |
| Muscarinic acetylcholine receptor M3 | Kd | = | 977.24 | nM | 6.01 | Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 m... | - |
| Muscarinic receptor 2 | Kd | = | 1905.46 | nM | 5.72 | Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after... | - |
| Muscarinic receptor 2 | Kd | = | 1905.46 | nM | 5.72 | Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-006-0143-5 | Unchecked | 4 |
| - | 10.1007/s00044-005-0139-6 | Unchecked | 4 |
| - | 10.1007/s00044-006-0143-5 | Muscarinic acetylcholine receptor M3 | 1 |
| - | 10.1007/s00044-006-0143-5 | Muscarinic receptor 2 | 1 |
| - | 10.1007/s00044-005-0139-6 | Muscarinic acetylcholine receptor M3 | 1 |
| - | 10.1007/s00044-005-0139-6 | Muscarinic receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine