Compound Detail
CHEMBL1821803
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Basic Information
| ChEMBL ID | CHEMBL1821803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGNIKISUVFSKGJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
3.79
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.97
IC50 1 meas. best 3.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Kd | 4.97 | 4.7567 | 10600.0 | 3 |
| Cathepsin D CHEMBL2581 | IC50 | 3.97 | 3.97 | 108000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Kd | = | 10600.0 | nM | 4.97 | Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay | 21707077 |
| Beta-secretase 1 | Kd | = | 20000.0 | nM | 4.7 | Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectros... | 26978477 |
| Beta-secretase 1 | Kd | = | 25000.0 | nM | 4.6 | Binding affinity to BACE1 by surface plasmon resonance method | 22165820 |
| Cathepsin D | IC50 | = | 108000.0 | nM | 3.97 | Inhibition of Cathepsin D (unknown origin) by fluorescence assay | 26978477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21707077 | 10.1021/jm200544q | Beta-secretase 1 | 2 |
| 22165820 | 10.1021/jm201441k | Beta-secretase 1 | 1 |
| 26978477 | 10.1021/acs.jmedchem.5b01917 | Beta-secretase 1 | 1 |
| 26978477 | 10.1021/acs.jmedchem.5b01917 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine