Compound Detail
CHEMBL313582
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Basic Information
| ChEMBL ID | CHEMBL313582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNXQIZLRSMQRTH-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.6
MW (Da)
5.42
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Ki 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.86 | 6.86 | 139.0 | 2 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 139.0 | nM | 6.86 | In vitro inhibition of human recombinant AChE. | 12182861 |
| Acetylcholinesterase | IC50 | = | 139.0 | nM | 6.86 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
| Acetylcholinesterase | Ki | = | 138.04 | nM | 6.86 | Binding affinity towards Acetylcholinesterase | 15481986 |
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