Compound Detail
CHEMBL497071
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Basic Information
| ChEMBL ID | CHEMBL497071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHOJXZFJIKIOGA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
2.05
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.37 | 4.37 | 42580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mouse brain AChE | 31082225 |
| Acetylcholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of AChE in Wistar rat brain homogenates by Ellman's method | 19485411 |
| Butyrylcholinesterase | IC50 | = | 42580.0 | nM | 4.37 | Inhibition of BuChE in Wistar rat brain homogenates by Ellman's method | 19485411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19485411 | 10.1021/jm900504c | Acetylcholinesterase | 4 |
| 19485411 | 10.1021/jm900504c | SH-SY5Y | 4 |
| 19485411 | 10.1021/jm900504c | Butyrylcholinesterase | 2 |
| 19485411 | 10.1021/jm900504c | Unchecked | 1 |
| 31082225 | 10.1021/acs.jmedchem.9b00017 | Acetylcholinesterase | 1 |
| 31082225 | 10.1021/acs.jmedchem.9b00017 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine