Compound Detail
CHEMBL4861631
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Basic Information
| ChEMBL ID | CHEMBL4861631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLIHLGPVJKZBHE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2080.0 | nM | 5.68 | Inhibition of electric eel AChE by Ellman's method | 34153471 |
| Cholinesterase | IC50 | = | 5230.0 | nM | 5.28 | Inhibition of equine serum BuChE by Ellman's method | 34153471 |
| Amyloid-beta precursor protein | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of self-induced amyloid beta(1 to 42) (unknown origin) aggregation by... | 34153471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34153471 | 10.1016/j.bmcl.2021.128212 | Acetylcholinesterase | 1 |
| 34153471 | 10.1016/j.bmcl.2021.128212 | Cholinesterase | 1 |
| 34153471 | 10.1016/j.bmcl.2021.128212 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine