Compound Detail
CHEMBL5274481
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Oc1cc(O)cc(Oc2cc(O)c(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
Basic Information
| ChEMBL ID | CHEMBL5274481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSDHYTBXPYASNM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
742.5
MW (Da)
7.62
ALogP
18
HBA
11
HBD
287.1
PSA (Ų)
0.07
QED
4
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2340.0 | nM | 5.63 | Inhibition of BACE1 (unknown origin) | 33984802 |
| Acetylcholinesterase | IC50 | = | 5690.0 | nM | 5.25 | Inhibition of AChE (unknown origin) | 33984802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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