Compound Detail
CHEMBL2171328
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Basic Information
| ChEMBL ID | CHEMBL2171328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDSDQAGBQNPBFH-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
4.04
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 8.7 | 8.5233 | 2.0 | 3 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.62 | 7.48 | 23.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of horse AChE by colorimetric Ellman assay | 22624880 |
| Cholinesterase | IC50 | = | 2.042 | nM | 8.69 | Inhibition of horse AChE by colorimetric Ellman assay | 22624880 |
| Cholinesterase | IC50 | = | 6.6 | nM | 8.18 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 23.7 | nM | 7.62 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
| Acetylcholinesterase | IC50 | = | 38.9 | nM | 7.41 | Inhibition of electric eel AChE by colorimetric Ellman assay | 22624880 |
| Acetylcholinesterase | IC50 | = | 39.0 | nM | 7.41 | Inhibition of electric eel AChE by colorimetric Ellman assay | 22624880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22624880 | 10.1021/jm300246n | Cholinesterase | 2 |
| 22624880 | 10.1021/jm300246n | Acetylcholinesterase | 2 |
| 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 |
| 22624880 | 10.1021/jm300246n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine