Compound Detail
CHEMBL553448
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C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1.[I-]
Basic Information
| ChEMBL ID | CHEMBL553448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQDKKGYTYDGCOQ-SDOHQYEBSA-N |
| Parent Compound | CHEMBL452142 |
| Active Moiety | CHEMBL452142 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
635.8
MW (Da)
5.31
ALogP
7
HBA
5
HBD
137.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 10.7 | 10.7 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 10.3 | 10.3 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Kd | = | 0.01995 | nM | 10.7 | Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 0.05012 | nM | 10.3 | Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 2.512 | nM | 8.6 | Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO... | 18818072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M1 and M3 | 1 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M2 | 1 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M1 | 1 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine