Compound Detail
CHEMBL5777155
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COc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)N(C)C(=N)N4)c(F)cn3)ncnc2c1
Basic Information
| ChEMBL ID | CHEMBL5777155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANUKDYGGGASHSK-SFHVURJKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
1.33
ALogP
9
HBA
3
HBD
146.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 7.71 | 7.71 | 19.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 6.9 | nM | 8.16 | BACE-2 Assay: Inhibitor IC50s, at purified human autoBACE-2 are determined in a ... | - |
| Beta-secretase 1 | Ki | = | 19.3 | nM | 7.71 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
Data from ChEMBL 36 via Core Engine