Compound Detail
CHEMBL3955716
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CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C#N)cc(C(F)F)c3)cc1[C@@]21N=C(C)C(N)=N1
Basic Information
| ChEMBL ID | CHEMBL3955716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHKFJZYBRJHBJY-MZBJOSPHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
5.28
ALogP
5
HBA
1
HBD
83.8
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.96 | 8.89 | 1.1 | 2 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 1.1 | nM | 8.96 | sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... | - |
| Beta-secretase 1 | IC50 | = | 1.5 | nM | 8.82 | Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... | - |
| Amyloid-beta precursor protein | IC50 | = | 1.5 | nM | 8.82 | TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... | - |
| Beta-secretase 1 | IC50 | = | 1.5 | nM | 8.82 | FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... | - |
Data from ChEMBL 36 via Core Engine