Compound Detail
CHEMBL2179140
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CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NC(C)C
Basic Information
| ChEMBL ID | CHEMBL2179140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMFNZPLDSHNPGA-NSGJQZOKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
637.9
MW (Da)
3.50
ALogP
7
HBA
4
HBD
132.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.33
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 0.47 | nM | 9.33 | Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDA... | 22954357 |
| Beta-secretase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of BACE1 in human neuroblastoma cells | 22954357 |
| Cathepsin D | Ki | = | 2000.0 | nM | 5.7 | Inhibition of human cathepsin D | 22954357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22954357 | 10.1021/jm3008823 | Beta-secretase 1 | 2 |
| 22954357 | 10.1021/jm3008823 | Unchecked | 1 |
| 22954357 | 10.1021/jm3008823 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine