Compound Detail
CHEMBL126142
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O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL126142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSHVYAFMTMFKBA-FPOVZHCZSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
2.53
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.07
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.62 | 5.485 | 2400.0 | 2 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | IC50 | = | 850.0 | nM | 6.07 | Inhibition of PKM2 (unknown origin) | 34355179 |
| Beta-secretase 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human BACE-1 | 29763806 |
| Amyloid-beta precursor protein | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of amyloid beta (unknown origin) aggregation | 29763806 |
| Beta-secretase 1 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human Beta-secretase 1 | 14592472 |
| Beta-secretase 1 | Ki | = | 5300.0 | nM | 5.28 | Inhibitory activity against recombinant human Beta-secretase 1 | 14592472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592472 | 10.1016/j.bmcl.2003.09.018 | Beta-secretase 1 | 2 |
| 34355179 | 10.1039/D1MD00045D | Pyruvate kinase PKM | 1 |
| 29763806 | 10.1016/j.ejmech.2018.05.004 | Beta-secretase 1 | 1 |
| 29763806 | 10.1016/j.ejmech.2018.05.004 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine