Compound Detail
CHEMBL542236
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Basic Information
| ChEMBL ID | CHEMBL542236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLBWIYUIYOFYFV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1082738 |
| Active Moiety | CHEMBL1082738 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
7.53
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, i... | 10514292 |
| Butyrylcholinesterase | IC50 | = | 126.0 | nM | 6.9 | Inhibition of rat serum butyrylcholinesterase, in the presence of a specific ACh... | 10514292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514292 | 10.1021/jm990224w | Acetylcholinesterase | 1 |
| 10514292 | 10.1021/jm990224w | Butyrylcholinesterase | 1 |
| 10514292 | 10.1021/jm990224w | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
Data from ChEMBL 36 via Core Engine