Compound Detail
CHEMBL549936
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Basic Information
| ChEMBL ID | CHEMBL549936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMXUDXXKXQWPNZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.56
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.92 | 4.92 | 12160.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.27 | 4.27 | 53250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 12160.0 | nM | 4.92 | Inhibition of electric eel AChE by Ellman's method | 19243862 |
| Cholinesterase | IC50 | = | 53250.0 | nM | 4.27 | Inhibition of equine serum BuChE by Ellman's method | 19243862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Unchecked | 1 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Cholinesterase | 1 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine