Compound Detail
CHEMBL376072
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CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL376072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSKMMOMBNBKWTC-JTOILGAVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
3.02
ALogP
6
HBA
4
HBD
127.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.82 | 7.11 | 15.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BACE1 | 15588077 |
| Beta-secretase 2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of BACE2 | 15588077 |
| Beta-secretase 1 | IC50 | = | 396.0 | nM | 6.4 | Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-term... | 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