Compound Detail
CHEMBL313231
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Basic Information
| ChEMBL ID | CHEMBL313231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGRJGBMUVSCADJ-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.44
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
EC50 1 meas. best 5.77
Ki 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.38 | 7.0 | 41.5 | 2 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.38 | 7.38 | 41.7 | 1 |
| Acetylcholinesterase CHEMBL220 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 41.5 | nM | 7.38 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
| Acetylcholinesterase | Ki | = | 41.69 | nM | 7.38 | Binding affinity towards Acetylcholinesterase | 15481986 |
| Acetylcholinesterase | IC50 | = | 240.0 | nM | 6.62 | In vitro inhibition of human recombinant AChE. | 12182861 |
| Acetylcholinesterase | EC50 | = | 1700.0 | nM | 5.77 | In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-d... | 12182861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182861 | 10.1016/s0960-894x(02)00482-1 | Acetylcholinesterase | 2 |
| 15481986 | 10.1021/jm049695v | Acetylcholinesterase | 2 |
| 12182861 | 10.1016/s0960-894x(02)00482-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine