Compound Detail
CHEMBL2179138
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CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC(C)(C)S(=O)(=O)N2C)C(=O)NCC(C)C
Basic Information
| ChEMBL ID | CHEMBL2179138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPEFUXWXSZSMFS-NAYUSWPISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
653.9
MW (Da)
3.99
ALogP
7
HBA
4
HBD
132.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.44
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 10.44 | 10.44 | 0.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 0.036 | nM | 10.44 | Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDA... | 22954357 |
| Beta-secretase 2 | Ki | = | 11.0 | nM | 7.96 | Inhibition of recombinant BACE2 | 22954357 |
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BACE1 in human neuroblastoma cells | 22954357 |
| Cathepsin D | Ki | = | 530.0 | nM | 6.28 | Inhibition of human cathepsin D | 22954357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22954357 | 10.1021/jm3008823 | Unchecked | 2 |
| 22954357 | 10.1021/jm3008823 | Beta-secretase 1 | 2 |
| 22954357 | 10.1021/jm3008823 | Cathepsin D | 1 |
| 22954357 | 10.1021/jm3008823 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine