Compound Detail
CHEMBL221597
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CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
Basic Information
| ChEMBL ID | CHEMBL221597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEEOUWBWJFSMIP-IOWSJCHKSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
5.04
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
EC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.82 | 7.5883 | 15.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | EC50 | = | 15.0 | nM | 7.82 | Inhibition of beta amyloid production in human HEK293 cells | 17300163 |
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human BACE by cell based assay | 19375914 |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human BACE1 by MBPC125Swe assay | 17300163 |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human BACE | 19375914 |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of BACE1 | 22989333 |
| Beta-secretase 1 | IC50 | = | 31.0 | nM | 7.51 | Binding affinity to BACE assessed as displacement of [3H]BMS-599240 | 19375914 |
| Beta-secretase 1 | IC50 | = | 80.0 | nM | 7.1 | 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 | 4 |
| 17300163 | 10.1021/jm061242y | Beta-secretase 1 | 1 |
| 17300163 | 10.1021/jm061242y | Beta-secretase (BACE) | 1 |
| 22989333 | 10.1021/jm301039c | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine