Compound Detail
CHEMBL79012
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COc1ccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL79012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHOGDRUXAOULLD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
667.0
MW (Da)
7.65
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.26 | 5.26 | 5495.4 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.24 | 5.24 | 5754.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 5495.41 | nM | 5.26 | Inhibitory concentration against butyrylcholinesterase from human serum | 12620072 |
| Acetylcholinesterase | IC50 | = | 5754.4 | nM | 5.24 | Inhibitory concentration against acetylcholinesterase from human erythrocytes | 12620072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12620072 | 10.1021/jm021055+ | Muscarinic acetylcholine receptor M2 | 2 |
| 12620072 | 10.1021/jm021055+ | Acetylcholinesterase | 1 |
| 12620072 | 10.1021/jm021055+ | Cholinesterase | 1 |
| 12620072 | 10.1021/jm021055+ | Cholinesterases; ACHE & BCHE | 1 |
| 12620072 | 10.1021/jm021055+ | ADMET | 1 |
Data from ChEMBL 36 via Core Engine