Compound Detail
CHEMBL363539
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COCCCNC(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C
Basic Information
| ChEMBL ID | CHEMBL363539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTXMIASHCRWOTD-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
5.20
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.5
IC50 1 meas.
Ki 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.03 | 5.03 | 9400.0 | 1 |
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 3200.0 | nM | 5.5 | Effective concentration against Abeta(sw) peptide | 16078830 |
| Beta-secretase 1 | Ki | = | 9400.0 | nM | 5.03 | Predicted binding affinity for beta secretase by linear interaction energy conti... | 16078830 |
| Beta-secretase (BACE) | EC50 | = | 27000.0 | nM | 4.57 | Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatas... | 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