Compound Detail
CHEMBL199538
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Basic Information
| ChEMBL ID | CHEMBL199538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUNDGPOBBOBIHO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
7.23
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of AchE from bovine erythrocytes | 16420031 |
| Butyrylcholinesterase | IC50 | = | 8.2 | nM | 8.09 | Inhibition of BuChE from horse serum | 16420031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 2 |
| 16420031 | 10.1021/jm050746d | Acetylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Butyrylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine