Compound Detail
CHEMBL407765
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Basic Information
| ChEMBL ID | CHEMBL407765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTPGMAOIWNBPSP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
241.3
MW (Da)
2.48
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.26 | 7.205 | 54.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 12.3 | nM | 7.91 | Inhibition of equine BChE by Ellman's assay | 18406135 |
| Cholinesterase | IC50 | = | 30.9 | nM | 7.51 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 54.8 | nM | 7.26 | Inhibition of electric eel AchE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 71.4 | nM | 7.15 | 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