Compound Detail
CHEMBL1814731
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Basic Information
| ChEMBL ID | CHEMBL1814731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXZRSLMCPRMPPN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1851944 |
| Active Moiety | CHEMBL1851944 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.87
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 10.45 | 10.45 | 0.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.0354 | nM | 10.45 | Inhibition of BChE by Ellman's method | 21570751 |
| Acetylcholinesterase | IC50 | = | 0.784 | nM | 9.11 | Inhibition of AChE by Ellman's method | 21570751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570751 | 10.1016/j.ejmech.2011.04.038 | Acetylcholinesterase | 2 |
| 21570751 | 10.1016/j.ejmech.2011.04.038 | Unchecked | 2 |
| 21570751 | 10.1016/j.ejmech.2011.04.038 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine