Compound Detail
CHEMBL5773881
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CC1=N[C@@]2(C[C@@H]([C@@H]3CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
Basic Information
| ChEMBL ID | CHEMBL5773881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWVBEWBNSOHPSD-FHZYATBESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
409.9
MW (Da)
4.57
ALogP
5
HBA
1
HBD
69.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 9.15 | 8.425 | 0.7 | 2 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.45 | 4.45 | 35700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 0.7 | nM | 9.15 | TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... | - |
| Amyloid-beta precursor protein | IC50 | = | 20.0 | nM | 7.7 | sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... | - |
| Beta-secretase 1 | IC50 | = | 35700.0 | nM | 4.45 | FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... | - |
Data from ChEMBL 36 via Core Engine