Compound Detail
CHEMBL4856085
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Basic Information
| ChEMBL ID | CHEMBL4856085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBNOCCNNEJJYNI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.11
ALogP
5
HBA
2
HBD
67.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.69 | 4.69 | 20420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate prei... | 34304133 |
| Amyloid-beta precursor protein | IC50 | = | 6330.0 | nM | 5.2 | Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured aft... | 34304133 |
| Cholinesterase | IC50 | = | 20420.0 | nM | 4.69 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 34304133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34304133 | 10.1016/j.bmc.2021.116311 | Acetylcholinesterase | 1 |
| 34304133 | 10.1016/j.bmc.2021.116311 | Cholinesterase | 1 |
| 34304133 | 10.1016/j.bmc.2021.116311 | Unchecked | 1 |
| 34304133 | 10.1016/j.bmc.2021.116311 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine