Compound Detail
CHEMBL539072
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL539072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAAVUXYBLPGPAB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189614 |
| Active Moiety | CHEMBL1189614 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
3.81
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.36 | 6.36 | 436.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.29 | 6.29 | 511.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 148.0 | nM | 6.83 | In vitro inhibitory concentration against BChE of human serum | 11741490 |
| Acetylcholinesterase | IC50 | = | 436.0 | nM | 6.36 | In vitro inhibitory concentration against acetylcholinesterase of human erythroc... | 11741490 |
| Acetylcholinesterase | IC50 | = | 511.0 | nM | 6.29 | 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