Compound Detail
CHEMBL110045
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COc1ccccc1CN1CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)-c2ccc(cc2)C1
Basic Information
| ChEMBL ID | CHEMBL110045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJFVMFKEMRNCNU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
817.2
MW (Da)
10.77
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.28 | 524.8 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.27 | 4.27 | 53703.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 524.81 | nM | 6.28 | Antagonist activity against Nicotinic acetylcholine receptor (nAChR) of isolated... | 12109912 |
| Acetylcholinesterase | IC50 | = | 53703.18 | nM | 4.27 | Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes | 12109912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109912 | 10.1021/jm020835f | Acetylcholinesterase | 1 |
| 12109912 | 10.1021/jm020835f | Unchecked | 1 |
| 12109912 | 10.1021/jm020835f | Acetylcholine receptor | 1 |
| 12109912 | 10.1021/jm020835f | Muscarinic acetylcholine receptor M2 | 1 |
| 12109912 | 10.1021/jm020835f | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine