Compound Detail
CHEMBL376277
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C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL376277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTCBCUCWGQILHI-ZDERHKTGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
607.8
MW (Da)
2.87
ALogP
6
HBA
4
HBD
131.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.05 | 7.95 | 9.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-term... | 15588077 |
| Beta-secretase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of BACE1 | 15588077 |
| Beta-secretase 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of BACE2 | 15588077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588077 | 10.1021/jm049379g | Beta-secretase 1 | 2 |
| 15588077 | 10.1021/jm049379g | Beta-secretase 2 | 1 |
| 15588077 | 10.1021/jm049379g | Renin | 1 |
| 15588077 | 10.1021/jm049379g | Beta-secretase (BACE) | 1 |
| 20378363 | 10.1016/j.bmc.2010.03.043 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine