Compound Detail
CHEMBL4744490
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Basic Information
| ChEMBL ID | CHEMBL4744490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZGAFMLTVWNDEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
4.09
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.03 | 6.03 | 927.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 927.0 | nM | 6.03 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate peincubat... | 33310288 |
| Acetylcholinesterase | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 33310288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33310288 | 10.1016/j.ejmech.2020.113059 | 5-hydroxytryptamine receptor 6 | 3 |
| 33310288 | 10.1016/j.ejmech.2020.113059 | Acetylcholinesterase | 2 |
| 33310288 | 10.1016/j.ejmech.2020.113059 | Cholinesterase | 2 |
| 33310288 | 10.1016/j.ejmech.2020.113059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine