Compound Detail
CHEMBL2179132
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CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL2179132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZFAOTIMARRSKT-TYUOOWEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
665.9
MW (Da)
3.03
ALogP
7
HBA
5
HBD
156.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 7.0 | 7.0 | 98.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 98.8 | nM | 7.0 | Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDA... | 22954357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22954357 | 10.1021/jm3008823 | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine