Compound Detail
CHEMBL2386721
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Basic Information
| ChEMBL ID | CHEMBL2386721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZKPBWICQCZMIB-GOSISDBHSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.8
MW (Da)
3.37
ALogP
7
HBA
2
HBD
126.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.54 | 7.54 | 29.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.15 | 6.95 | 71.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | IC50 | = | 7.0 | nM | 8.15 | Inhibition of BACE1/BACE2 (unknown origin) transfected in CHO cells assessed as ... | 24900690 |
| Amyloid-beta precursor protein | IC50 | = | 7.0 | nM | 8.15 | Inhibition Assay: Chinese hamster ovary cells are transfected with the human gen... | - |
| Beta-secretase 1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human BACE1 extracellular domain expressed in baculovi... | 24900690 |
| Beta-secretase 1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 2 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of recombinant human BACE2 extracellular domain expressed in baculovi... | 24900690 |
| Beta-secretase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900690 | 10.1021/ml400104f | Rattus norvegicus | 2 |
| 24900690 | 10.1021/ml400104f | Beta-secretase (BACE) | 1 |
| 24900690 | 10.1021/ml400104f | Beta-secretase 2 | 1 |
| 24900690 | 10.1021/ml400104f | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine