Compound Detail
CHEMBL2171308
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Basic Information
| ChEMBL ID | CHEMBL2171308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPXQSLWIVILKJD-JQIJEIRASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.54
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.39
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.39 | 7.39 | 40.3 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.16 | 7.16 | 69.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 40.3 | nM | 7.39 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 69.8 | nM | 7.16 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22512543 | 10.1021/jm300106z | Mus musculus | 8 |
| 22512543 | 10.1021/jm300106z | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Rattus norvegicus | 1 |
| 22512543 | 10.1021/jm300106z | Aorta | 1 |
| 22512543 | 10.1021/jm300106z | No relevant target | 1 |
| 22512543 | 10.1021/jm300106z | Unchecked | 1 |
| 22512543 | 10.1021/jm300106z | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine