Compound Detail
CHEMBL327100
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COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC1=O
Basic Information
| ChEMBL ID | CHEMBL327100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWXAXJBDRWUOPZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
789.1
MW (Da)
10.08
ALogP
6
HBA
2
HBD
83.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.23 | 6.23 | 588.8 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.47 | 5.47 | 3388.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 588.84 | nM | 6.23 | Antagonist activity against Nicotinic acetylcholine receptor (nAChR) of isolated... | 12109912 |
| Acetylcholinesterase | IC50 | = | 3388.44 | nM | 5.47 | Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes | 12109912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109912 | 10.1021/jm020835f | Muscarinic acetylcholine receptor M2 | 1 |
| 12109912 | 10.1021/jm020835f | Muscarinic acetylcholine receptor M3 | 1 |
| 12109912 | 10.1021/jm020835f | Acetylcholinesterase | 1 |
| 12109912 | 10.1021/jm020835f | Unchecked | 1 |
| 12109912 | 10.1021/jm020835f | Acetylcholine receptor | 1 |
Data from ChEMBL 36 via Core Engine