Compound Detail
CHEMBL4089910
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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@H](C)C2
Basic Information
| ChEMBL ID | CHEMBL4089910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQYNGSPDPASNLN-BLAIOOKWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
0.04
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.09 | 4.09 | 80700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2550.0 | nM | 5.59 | Inhibition of AChE (unknown origin) | 33984802 |
| Beta-secretase 1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of BACE1 (unknown origin) | 33984802 |
| HCT-116 | IC50 | = | 80700.0 | nM | 4.09 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28532669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28532669 | 10.1016/j.bmcl.2017.05.034 | HCT-116 | 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