Compound Detail
CHEMBL492430
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CCCCCCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL492430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYFBZKSIVDUXHA-ZFFYZDHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.43
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human plasma BuchE by Ellman's method | 18817366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817366 | 10.1021/jm800564y | Cholinesterase | 2 |
| 18817366 | 10.1021/jm800564y | Acetylcholinesterase | 1 |
| 18817366 | 10.1021/jm800564y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine