Compound Detail
CHEMBL4516342
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O=C(OC1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4516342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXWWBUJEPQLCIV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4597717 |
| Active Moiety | CHEMBL4597717 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
5.73
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubat... | 31204225 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubat... | 31204225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31204225 | 10.1016/j.bmc.2019.06.016 | Muscarinic acetylcholine receptor M3 | 1 |
| 31204225 | 10.1016/j.bmc.2019.06.016 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine