Compound Detail
CHEMBL255304
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Basic Information
| ChEMBL ID | CHEMBL255304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBOPPOJUEPKDPT-FYWRMAATSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
4.85
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.12 | 8.0667 | 7.6 | 3 |
| Cholinesterase CHEMBL5763 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 5.9 | nM | 8.23 | Inhibition of equine BChE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 7.6 | nM | 8.12 | Inhibition of electric eel AchE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 7.6 | nM | 8.12 | Inhibition of electric eel AChE by Ellman's method | 22472693 |
| Cholinesterase | IC50 | = | 9.8 | nM | 8.01 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 11.1 | nM | 7.96 | 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 |
| 18406135 | 10.1016/j.bmcl.2008.03.073 | NON-PROTEIN TARGET | 1 |
| 22472693 | 10.1016/j.bmcl.2012.03.046 | Acetylcholinesterase | 1 |
| 22472693 | 10.1016/j.bmcl.2012.03.046 | No relevant target | 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