Compound Detail
CHEMBL1795871
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COc1cccc(CNC[C@H](Cc2ccccc2)n2cc(-c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL1795871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYQOYHREUKLDAM-NYFMKLKXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
5.41
ALogP
8
HBA
2
HBD
118.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of BACE1 by cell-free FRET assay | 21621412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21621412 | 10.1016/j.bmcl.2011.05.007 | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine