Compound Detail
CHEMBL5971642
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(=N)N4)c3)ncnc2c1
Basic Information
| ChEMBL ID | CHEMBL5971642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLNCEEMYACPFFF-IBGZPJMESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
1.93
ALogP
8
HBA
3
HBD
133.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.37 | 8.37 | 4.3 | 2 |
| Beta-secretase 2 CHEMBL2525 | Ki | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 4.3 | nM | 8.37 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
| Beta-secretase 1 | Ki | = | 4.3 | nM | 8.37 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
| Beta-secretase 2 | Ki | = | 4.4 | nM | 8.36 | BACE-2 Assay: Inhibitor IC50s, at purified human autoBACE-2 are determined in a ... | - |
Data from ChEMBL 36 via Core Engine