Compound Detail
CHEMBL370043
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CN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL370043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFELCWNEBIIAEQ-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
4.89
ALogP
5
HBA
3
HBD
85.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
IC50 1 meas. best 7.24
Ki 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.24 | 7.24 | 57.8 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 3.0 | nM | 8.52 | Effective concentration against Abeta(sw) peptide | 16078830 |
| Beta-secretase (BACE) | EC50 | = | 3.5 | nM | 8.46 | Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatas... | 16078830 |
| Beta-secretase 1 | IC50 | = | 57.8 | nM | 7.24 | Inhibitory concentration against beta-site APP cleaving enzyme (BACE-1) by fluor... | 16078830 |
| Beta-secretase 1 | Ki | = | 8100.0 | nM | 5.09 | Predicted binding affinity for beta secretase by linear interaction energy conti... | 16078830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078830 | 10.1021/jm050499d | Beta-secretase 1 | 2 |
| 16078830 | 10.1021/jm050499d | Unchecked | 1 |
| 16078830 | 10.1021/jm050499d | Beta-secretase (BACE) | 1 |
| 16078830 | 10.1021/jm050499d | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine