Compound Detail
CHEMBL220813
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CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](C)C(=O)NCC(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL220813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRFCEZYLYMKEJM-AOLGGSBGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
3.68
ALogP
5
HBA
4
HBD
110.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.22
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human BACE1 by MBPC125Swe assay | 17300163 |
| Beta-secretase (BACE) | EC50 | = | 600.0 | nM | 6.22 | Inhibition of beta amyloid production in human HEK293 cells | 17300163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300163 | 10.1021/jm061242y | Beta-secretase 1 | 1 |
| 17300163 | 10.1021/jm061242y | Beta-secretase (BACE) | 1 |
Data from ChEMBL 36 via Core Engine