Compound Detail
CHEMBL258926
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 | CHEMBL258926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRDRWZMLBBBOJK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
269.4
MW (Da)
3.26
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.64 | 7.64 | 22.9 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.63 | 7.52 | 23.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 7.1 | nM | 8.15 | Inhibition of equine BChE by Ellman's assay | 18406135 |
| Cholinesterase | IC50 | = | 22.9 | nM | 7.64 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 23.6 | nM | 7.63 | Inhibition of electric eel AchE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 39.3 | nM | 7.41 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18406135 | 10.1016/j.bmcl.2008.03.073 | Acetylcholinesterase | 1 |
| 18406135 | 10.1016/j.bmcl.2008.03.073 | Butyrylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Cholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | No relevant target | 1 |
| 22512543 | 10.1021/jm300106z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine