Compound Detail
CHEMBL3900327
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Basic Information
| ChEMBL ID | CHEMBL3900327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIBRRTAITYHQCW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.66
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 25700.0 | nM | 4.59 | Inhibition of horse serum BChE pretreated for 20 mins followed by butyrylthiocho... | 27688184 |
| Acetylcholinesterase | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of electric eel AChE pretreated for 20 mins followed by acetylthiocho... | 27688184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Acetylcholinesterase | 1 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine