Compound Detail
CHEMBL544592
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Basic Information
| ChEMBL ID | CHEMBL544592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJBOIQKZYHCKCC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1086245 |
| Active Moiety | CHEMBL1086245 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
4.54
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.61 | 7.61 | 24.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.4 | nM | 8.27 | In vitro inhibition of human erythrocyte Acetylcholinesterase. | 11689067 |
| Cholinesterase | IC50 | = | 24.5 | nM | 7.61 | In vitro inhibition of human serum Butyrylcholinesterase. | 11689067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689067 | 10.1021/jm010914b | Acetylcholinesterase | 1 |
| 11689067 | 10.1021/jm010914b | Cholinesterase | 1 |
| 11689067 | 10.1021/jm010914b | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine