Compound Detail
CHEMBL1821802
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Basic Information
| ChEMBL ID | CHEMBL1821802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMQQPOWQXSLUPD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.48
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Kd | 4.65 | 4.56 | 22600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Kd | = | 22600.0 | nM | 4.65 | Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay | 21707077 |
| Beta-secretase 1 | Kd | = | 34000.0 | nM | 4.47 | Binding affinity to BACE1 by surface plasmon resonance method | 22165820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21707077 | 10.1021/jm200544q | Beta-secretase 1 | 1 |
| 22165820 | 10.1021/jm201441k | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine