Compound Detail
CHEMBL505453
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CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL505453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKCJLNBEKXPHNT-RPLLCQBOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 3162.28 | nM | 5.5 | Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 5011.87 | nM | 5.3 | Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 12589.25 | nM | 4.9 | Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in C... | 18680280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M2 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine