Compound Detail
CHEMBL224998
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Basic Information
| ChEMBL ID | CHEMBL224998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNYZFCXUCLRASW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.0
MW (Da)
6.65
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human serum BChE | 16279781 |
| Acetylcholinesterase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of AchE in bovine erythrocytes | 16279781 |
| Acetylcholinesterase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279781 | 10.1021/jm0503289 | Acetylcholinesterase | 1 |
| 16279781 | 10.1021/jm0503289 | Cholinesterase | 1 |
| 16279781 | 10.1021/jm0503289 | Unchecked | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine