Compound Detail
CHEMBL5745026
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COCc1cc(C#N)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL5745026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXWZQOAPXMLOGN-XSBVVTFOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.49
ALogP
6
HBA
1
HBD
93.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.85 | 8.68 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 1.4 | nM | 8.85 | sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... | - |
| Amyloid-beta precursor protein | IC50 | = | 3.1 | nM | 8.51 | TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... | - |
Data from ChEMBL 36 via Core Engine