Compound Detail
CHEMBL6020906
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CN1C(=N)N[C@](C)(c2cc(N[C@H]3CCCc4cc(Br)cnc43)ccc2F)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL6020906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNQRYCQUQDUDHP-PXNSSMCTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
3.49
ALogP
5
HBA
3
HBD
98.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 7.37 | 7.37 | 43.1 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 6.89 | 6.89 | 128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 43.1 | nM | 7.37 | BACE-2 Assay: Inhibitor IC50s, at purified human autoBACE-2 are determined in a ... | - |
| Beta-secretase 1 | Ki | = | 128.0 | nM | 6.89 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
Data from ChEMBL 36 via Core Engine