Compound Detail
CHEMBL5813046
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CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@@H](OC)CC2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL5813046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDNQONLGXOZRG-FIXZJJGLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.57 | nM | 9.24 | FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... | - |
Data from ChEMBL 36 via Core Engine