Compound Detail
CHEMBL3657431
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CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(F)c3)ccc1C[C@]21CC[C@@H](OC(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL3657431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGNLPACQRCXMGM-AHLJTMJASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
5.34
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.65
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 7.68 | 7.615 | 21.0 | 2 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 21.0 | nM | 7.68 | TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... | - |
| Amyloid-beta precursor protein | IC50 | = | 21.0 | nM | 7.68 | TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... | - |
| Beta-secretase 1 | IC50 | = | 21.0 | nM | 7.68 | FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... | - |
| Amyloid-beta precursor protein | IC50 | = | 28.0 | nM | 7.55 | sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... | - |
Data from ChEMBL 36 via Core Engine