Compound Detail
CHEMBL202661
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Basic Information
| ChEMBL ID | CHEMBL202661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZRNKXYBFFECAE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.1
MW (Da)
6.58
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.87 | nM | 9.06 | Inhibition of human AChE | 16420031 |
| Butyrylcholinesterase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BuChE from horse serum | 16420031 |
| Cholinesterase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human BuChE | 16420031 |
| Acetylcholinesterase | IC50 | = | 65.0 | nM | 7.19 | Inhibition of AchE from bovine erythrocytes | 16420031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420031 | 10.1021/jm050746d | Acetylcholinesterase | 2 |
| 16420031 | 10.1021/jm050746d | Butyrylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterases; ACHE & BCHE | 1 |
| 16420031 | 10.1021/jm050746d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine