Compound Detail
CHEMBL542749
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 | CHEMBL542749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADBCHIJWHGZLQV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191626 |
| Active Moiety | CHEMBL1191626 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
2.08
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10500.0 | nM | 4.98 | In vitro inhibitory concentration against purified Acetylcholinesterase of human... | 12431053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431053 | 10.1021/jm020120c | Acetylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] B | 1 |
| 12431053 | 10.1021/jm020120c | Butyrylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] A | 1 |
| 12431053 | 10.1021/jm020120c | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine