Compound Detail
CHEMBL3084399
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Cc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3084399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXFMEOWLUAJCKR-XQJPQCLXSA-M |
| Parent Compound | CHEMBL3140218 |
| Active Moiety | CHEMBL3140218 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.6
MW (Da)
4.95
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Kd | = | 5.012 | nM | 8.3 | Antagonist activity against human M3 receptor expressed in CHO cells assessed as... | 19630384 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity against human M3 receptor expressed in CHO cells assessed as... | 19630384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19630384 | 10.1021/jm900736e | Muscarinic acetylcholine receptor M3 | 2 |
| 19630384 | 10.1021/jm900736e | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine