Compound Detail
CHEMBL539887
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Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)[n+](Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL539887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYTTVAMSBJDWCJ-GXUZKUJRSA-N |
| Parent Compound | CHEMBL501803 |
| Active Moiety | CHEMBL501803 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
676.8
MW (Da)
6.12
ALogP
7
HBA
4
HBD
125.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptors; M2 & M3 CHEMBL2095187 | Kd | 10.9 | 10.9 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 10.6 | 10.6 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptors; M2 & M3 | Kd | = | 0.01259 | nM | 10.9 | Selectivity for human muscarinic acetylcholine M3 receptor over human muscarinic... | 18680280 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 0.02512 | nM | 10.6 | Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 0.7943 | nM | 9.1 | Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in C... | 18680280 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 1.585 | nM | 8.8 | Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in C... | 18680280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680280 | 10.1021/jm800634k | Mus musculus | 3 |
| 23099092 | 10.1016/j.bmcl.2012.09.085 | Mus musculus | 2 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M1 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M1 and M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M2 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 18680280 | 10.1021/jm800634k | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine