Compound Detail
CHEMBL4440620
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C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4440620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQHNAVOVODVIMG-FOGIBKMMSA-M |
| Parent Compound | CHEMBL1900528 |
| Active Moiety | CHEMBL1900528 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
2.35
ALogP
6
HBA
1
HBD
59.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubat... | 31204225 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.49 | nM | 9.31 | Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubat... | 31204225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31204225 | 10.1016/j.bmc.2019.06.016 | Mus musculus | 5 |
| 31204225 | 10.1016/j.bmc.2019.06.016 | ADMET | 2 |
| 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