Compound Detail
CHEMBL4451647
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COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL4451647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBRFLMCPVOBSGI-FQEVSTJZSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.33
ALogP
8
HBA
2
HBD
122.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.59 | 8.1467 | 2.6 | 3 |
| Beta-secretase 2 CHEMBL2525 | Ki | 8.46 | 8.35 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 2.6 | nM | 8.59 | Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by ... | 30709653 |
| Beta-secretase 2 | Ki | = | 3.5 | nM | 8.46 | Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEF... | 30709653 |
| Beta-secretase 2 | Ki | = | 5.8 | nM | 8.24 | BACE-2 Assay: Inhibitor IC50s, at purified human autoBACE-2 are determined in a ... | - |
| Beta-secretase 1 | Ki | = | 11.7 | nM | 7.93 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
| Beta-secretase 1 | Ki | = | 12.0 | nM | 7.92 | BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 1 | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Rattus norvegicus | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine