Compound Detail
CHEMBL3401649
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O=C(N[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3401649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCFWWYSYVLNNC-DVWUEADGSA-N |
| Parent Compound | CHEMBL3559201 |
| Active Moiety | CHEMBL3559201 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
4.47
ALogP
5
HBA
2
HBD
49.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | IC50 | = | 0.6 | nM | 9.22 | Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes... | 25800115 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.7 | nM | 9.15 | Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes... | 25800115 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes... | 25800115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25800115 | 10.1016/j.bmcl.2015.02.065 | Unchecked | 2 |
| 25800115 | 10.1016/j.bmcl.2015.02.065 | Cavia porcellus | 2 |
| 25800115 | 10.1016/j.bmcl.2015.02.065 | Muscarinic acetylcholine receptor M1 | 1 |
| 25800115 | 10.1016/j.bmcl.2015.02.065 | Muscarinic acetylcholine receptor M2 | 1 |
| 25800115 | 10.1016/j.bmcl.2015.02.065 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine