Compound Detail
CHEMBL183059
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL183059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMAWRBZYVJKKCD-JQKAUZOTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
880.9
MW (Da)
-3.83
ALogP
13
HBA
13
HBD
399.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibitory activity against beta-secretase 1 (BACE1) | 15582441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582441 | 10.1016/j.bmcl.2004.09.090 | Beta-secretase 1 | 3 |
Data from ChEMBL 36 via Core Engine