Compound Detail
CHEMBL406645
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CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
Basic Information
| ChEMBL ID | CHEMBL406645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZKZUUMHRSWLQQ-FZNHDDJXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.9
MW (Da)
8.80
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.9 | nM | 8.41 | Inhibition of mouse brain AChE | 18333606 |
| Cholinesterase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mouse serum BChE | 18333606 |
| Acetylcholinesterase | IC50 | = | 16600.0 | nM | 4.78 | Inhibition of human recombinant AChE-induced amyloid beta aggregation by thiofla... | 18333606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18333606 | 10.1021/jm070154q | Acetylcholinesterase | 4 |
| 18333606 | 10.1021/jm070154q | Cholinesterase | 1 |
| 18333606 | 10.1021/jm070154q | Unchecked | 1 |
| 18333606 | 10.1021/jm070154q | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine