Compound Detail
CHEMBL4847987
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Basic Information
| ChEMBL ID | CHEMBL4847987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZFNOGDHVUHHHQ-JAIQZWGSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
360.3
MW (Da)
2.33
ALogP
7
HBA
1
HBD
94.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase CHEMBL3383 | IC50 | 7.38 | 7.38 | 41.6 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.32 | 6.32 | 481.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase | IC50 | = | 41.6 | nM | 7.38 | Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubat... | 33831780 |
| Cholinesterase | IC50 | = | 122.0 | nM | 6.91 | Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preinc... | 33831780 |
| Acetylcholinesterase | IC50 | = | 481.0 | nM | 6.32 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 33831780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33831780 | 10.1016/j.ejmech.2021.113385 | No relevant target | 2 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Liver carboxylesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Acetylcholinesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine