Compound Detail
CHEMBL541976
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
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(C(=O)NC(C)c3ccc(F)cc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL541976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAFUFEDZAYCCOR-AWOMSBJDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
647.7
MW (Da)
5.30
ALogP
6
HBA
4
HBD
116.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.29 | 7.165 | 51.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 51.0 | nM | 7.29 | Binding affinity to BACE assessed as displacement of [3H]BMS-599240 | 19375914 |
| Beta-secretase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutati... | 19375914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19375914 | 10.1016/j.bmcl.2009.03.144 | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine