Compound Detail
CHEMBL1981917
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Basic Information
| ChEMBL ID | CHEMBL1981917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQWQVZVWCFLQGK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
3.33
ALogP
3
HBA
1
HBD
38.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 3.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Kd | 3.49 | 3.445 | 325000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.18 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Kd | = | 325000.0 | nM | 3.49 | Binding affinity to BACE1 by surface plasmon resonance method | 22165820 |
| Beta-secretase 1 | Kd | = | 400000.0 | nM | 3.4 | Binding affinity to BACE1 by NMR-based differential chemical shift perturbation ... | 22165820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22165820 | 10.1021/jm201441k | Beta-secretase 1 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine