Compound Detail
CHEMBL2179130
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CC[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(=O)NCC(C)C
Basic Information
| ChEMBL ID | CHEMBL2179130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPJMPGWBMWJZEY-HFYAYSLXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.9
MW (Da)
4.05
ALogP
6
HBA
4
HBD
136.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.57
IC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 7.57 | 7.57 | 27.1 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 5.84 | 5.84 | 1450.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 5.08 | 5.08 | 8264.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 9.5 | nM | 8.02 | Inhibition of BACE1 in human neuroblastoma cells | 22954357 |
| Beta-secretase 1 | Ki | = | 27.12 | nM | 7.57 | Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDA... | 22954357 |
| Beta-secretase 2 | Ki | = | 1450.0 | nM | 5.84 | Inhibition of recombinant BACE2 | 22954357 |
| Cathepsin D | Ki | = | 8264.0 | nM | 5.08 | 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