Compound Detail
CHEMBL1821827
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Basic Information
| ChEMBL ID | CHEMBL1821827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJTIMMBPKQWGQS-OAHLLOKOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.0
MW (Da)
5.26
ALogP
4
HBA
2
HBD
80.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.96 | 7.53 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant BACE1 after 60 mins by FRET assay | 21707077 |
| Beta-secretase 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation a... | 21707077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21707077 | 10.1021/jm200544q | Beta-secretase 1 | 3 |
| 21707077 | 10.1021/jm200544q | LLC-PK1 | 2 |
| 21707077 | 10.1021/jm200544q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine