Compound Detail
CHEMBL559870
DIOXINODEHYDROECKOL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL559870 |
| Name | DIOXINODEHYDROECKOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBHQACSAGWCMAB-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
4.32
ALogP
9
HBA
5
HBD
153.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.27 | 5.27 | 5350.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 5350.0 | nM | 5.27 | Inhibition of human recombinant BACE1 after 60 mins by FRET assay | 20462757 |
| Beta-secretase 1 | Ki | = | 8000.0 | nM | 5.1 | Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot... | 20462757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19443227 | 10.1016/j.bmc.2009.04.050 | Unchecked | 6 |
| 23647823 | 10.1016/j.bmc.2013.04.026 | Replicase polyprotein 1ab | 5 |
| 20462757 | 10.1016/j.bmcl.2010.04.093 | Beta-secretase 1 | 3 |
| 19443227 | 10.1016/j.bmc.2009.04.050 | High affinity immunoglobulin epsilon receptor subunit alpha | 2 |
| 19443227 | 10.1016/j.bmc.2009.04.050 | ADMET | 1 |
| 23647823 | 10.1016/j.bmc.2013.04.026 | Vero | 1 |
| 23647823 | 10.1016/j.bmc.2013.04.026 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine