Compound Detail
CHEMBL396226
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Basic Information
| ChEMBL ID | CHEMBL396226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABEOGPVWBZTVJD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
4.05
ALogP
5
HBA
2
HBD
66.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10... | 23376249 |
| Cholinesterase | IC50 | = | 290.0 | nM | 6.54 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... | 23376249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17320247 | 10.1016/j.ejmech.2006.12.033 | NON-PROTEIN TARGET | 2 |
| 17320247 | 10.1016/j.ejmech.2006.12.033 | T47D | 1 |
| 17320247 | 10.1016/j.ejmech.2006.12.033 | A549 | 1 |
| 23376249 | 10.1016/j.ejmech.2012.12.060 | Unchecked | 1 |
| 23376249 | 10.1016/j.ejmech.2012.12.060 | Cholinesterase | 1 |
| 23376249 | 10.1016/j.ejmech.2012.12.060 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine