Compound Detail
CHEMBL4097388
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Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL4097388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUGWHBZURNWRDG-LNZAMEHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
-0.08
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of BACE1 (unknown origin) | 33984802 |
| Acetylcholinesterase | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of AChE (unknown origin) | 33984802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28006909 | 10.1021/acs.jnatprod.6b00558 | HEK-293T | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine