Compound Detail
CHEMBL5772436
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C[C@]1(F)C(N)=N[C@](C)(c2cc(Nc3ncc(F)c4cc(Cl)cnc34)ccc2F)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5772436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBPCDYOAQXDGTK-VQTJNVASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
3.99
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.38 | nM | 9.42 | In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... | - |
| Cathepsin D | IC50 | = | 32100.0 | nM | 4.49 | In Vitro Enzymatic: Recombinant Cat D was expressed in CHO cells. The assay buff... | - |
Data from ChEMBL 36 via Core Engine