Compound Detail
CHEMBL6004810
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COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(C[C@@H](F)C4)C(N)=N3)c2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL6004810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXJJJAHUELECCL-QVXRUGPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.66
ALogP
7
HBA
2
HBD
123.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.12 | 4.12 | 76500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 4.6 | nM | 8.34 | In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... | - |
| Cathepsin D | IC50 | = | 76500.0 | nM | 4.12 | In Vitro Enzymatic: Recombinant Cat D was expressed in CHO cells. The assay buff... | - |
Data from ChEMBL 36 via Core Engine