Compound Detail
CHEMBL540731
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COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL540731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDMSIYPFSHHIGS-UAUVTYKKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
3.06
ALogP
8
HBA
4
HBD
140.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.12 | 6.745 | 76.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 76.0 | nM | 7.12 | Binding affinity to BACE assessed as displacement of [3H]BMS-599240 | 19375914 |
| Beta-secretase 1 | IC50 | = | 429.0 | nM | 6.37 | Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutati... | 19375914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19375914 | 10.1016/j.bmcl.2009.03.144 | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine