Compound Detail
CHEMBL4066392
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Basic Information
| ChEMBL ID | CHEMBL4066392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWGHHMRDEDYUBL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4115971 |
| Active Moiety | CHEMBL4115971 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
317.5
MW (Da)
4.68
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
| Cholinesterase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine