Compound Detail
CHEMBL554252
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Basic Information
| ChEMBL ID | CHEMBL554252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIGDHIGCWZOJNL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL245669 |
| Active Moiety | CHEMBL245669 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.65
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.58 | 8.58 | 2.6 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.29 | 5.29 | 5190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.62 | nM | 8.58 | Inhibition of electric eel AChE | 17451950 |
| Butyrylcholinesterase | IC50 | = | 5190.0 | nM | 5.29 | Inhibition of equine serum BuChE | 17451950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Butyrylcholinesterase | 1 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Unchecked | 1 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine