Compound Detail
CHEMBL490236
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OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL490236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYRRUMWUKNIZRJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1187091 |
| Active Moiety | CHEMBL1187091 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
5.90
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Kd 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Kd | = | 3.162 | nM | 8.5 | Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cell... | 19317446 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 22000.0 | nM | 4.66 | Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cell... | 19317446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317446 | 10.1021/jm801601v | Muscarinic acetylcholine receptor M3 | 2 |
Data from ChEMBL 36 via Core Engine