Compound Detail
CHEMBL4588952
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Basic Information
| ChEMBL ID | CHEMBL4588952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNHUDBRYWZKGLU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
3.13
ALogP
5
HBA
1
HBD
75.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.35 | 6.35 | 445.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.21 | 5.21 | 6193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 445.0 | nM | 6.35 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 31437780 |
| Cholinesterase | IC50 | = | 6193.0 | nM | 5.21 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 31437780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31437780 | 10.1016/j.ejmech.2019.111613 | Acetylcholinesterase | 1 |
| 31437780 | 10.1016/j.ejmech.2019.111613 | Cholinesterase | 1 |
| 31437780 | 10.1016/j.ejmech.2019.111613 | Unchecked | 1 |
| 31437780 | 10.1016/j.ejmech.2019.111613 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine