Compound Detail
CHEMBL542497
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Basic Information
| ChEMBL ID | CHEMBL542497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZEUEEDMTMTYKT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191402 |
| Active Moiety | CHEMBL1191402 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.11 | 7.11 | 76.9 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 63.0 | nM | 7.2 | In vitro inhibitory concentration against BChE of human serum | 11741490 |
| Acetylcholinesterase | IC50 | = | 76.9 | nM | 7.11 | In vitro inhibitory concentration against acetylcholinesterase of human erythroc... | 11741490 |
| Acetylcholinesterase | IC50 | = | 165.0 | nM | 6.78 | In vitro inhibitory concentration against bovine acetylcholinesterase enzyme | 11741490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741490 | 10.1021/jm010949b | Acetylcholinesterase | 3 |
| 11741490 | 10.1021/jm010949b | Cholinesterase | 1 |
| 11741490 | 10.1021/jm010949b | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine