Compound Detail
CHEMBL2179131
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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 | CHEMBL2179131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZFAOTIMARRSKT-QRMRYRAMSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
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 3 meas. best 10.77
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 10.77 | 10.77 | 0.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 0.017 | nM | 10.77 | Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDA... | 22954357 |
| Beta-secretase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of BACE1 in human neuroblastoma cells | 22954357 |
| Beta-secretase 2 | Ki | = | 120.0 | nM | 6.92 | Inhibition of recombinant BACE2 | 22954357 |
| Cathepsin D | Ki | = | 4300.0 | nM | 5.37 | Inhibition of human cathepsin D | 22954357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22954357 | 10.1021/jm3008823 | Beta-secretase 1 | 3 |
| 22954357 | 10.1021/jm3008823 | Unchecked | 2 |
| 22954357 | 10.1021/jm3008823 | Cathepsin D | 1 |
| 22954357 | 10.1021/jm3008823 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine