Compound Detail
CHEMBL4869613
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O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4869613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOQXSWBHQDKMDY-IOWSJCHKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
5.09
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincuba... | 33838585 |
| Beta-secretase 1 | IC50 | = | 35400.0 | nM | 4.45 | Inhibition of recombinant human BACE1 expressed in baculovirus expression system... | 33838585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33838585 | 10.1016/j.ejmech.2021.113397 | Cholinesterase | 2 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Amyloid-beta precursor protein | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Acetylcholinesterase | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine