Compound Detail
CHEMBL505452
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CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL505452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKCJLNBEKXPHNT-WKDCXCOVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
3.40
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 7.7 | 7.7 | 19.9 | 2 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 6.8 | 6.8 | 158.5 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.7 | 5.7 | 1995.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 19.95 | nM | 7.7 | Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 19.95 | nM | 7.7 | Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 158.49 | nM | 6.8 | Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 158.49 | nM | 6.8 | Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1995.26 | nM | 5.7 | Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1995.26 | nM | 5.7 | Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO... | 18818072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M1 and M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M1 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M2 | 1 |
| 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 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine