Compound Detail
CHEMBL41851
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CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(O)c1ccccc1-c1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL41851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIPNZVXJUGCGCY-KAUMSOOVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
723.8
MW (Da)
3.35
ALogP
7
HBA
7
HBD
202.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human beta secretase in MBP-C125 assay. | 14695829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695829 | 10.1021/jm0304008 | Beta-secretase (BACE) | 1 |
| 14695829 | 10.1021/jm0304008 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine