Compound Detail
CHEMBL5913324
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COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL5913324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUTZNLTZWSGTCL-FQEVSTJZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
2.26
ALogP
7
HBA
2
HBD
123.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.82
Ki 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1.5 | nM | 8.82 | In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... | - |
| Beta-secretase 1 | Ki | = | 4.6 | nM | 8.34 | BACE1 HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to det... | - |
Data from ChEMBL 36 via Core Engine