Compound Detail
CHEMBL555476
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C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL555476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEYGDJWJWOQAQ-UQIIZPHYSA-N |
| Parent Compound | CHEMBL493331 |
| Active Moiety | CHEMBL493331 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
4.11
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Kd | = | 1.995 | nM | 8.7 | Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells asse... | 18798607 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 12.59 | nM | 7.9 | Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expre... | 18798607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18798607 | 10.1021/jm800935u | Mus musculus | 3 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M3 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M1 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M2 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine