Compound Detail
CHEMBL235226
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C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL235226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQNSNYJLKVSHGQ-SJCJKPOMSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
3.80
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.77 | 8.42 | 1.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Mus musculus |
| F | 23.0 | % | Mus musculus |
| T1/2 | 57.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human gamma secretase in HEK293 cells by reporter gene assay | 17869099 |
| Gamma-secretase | IC50 | = | 8.6 | nM | 8.07 | Inhibition of human gamma secretase assessed as amyloid-beta40 peptide productio... | 17869099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869099 | 10.1016/j.bmcl.2007.07.078 | Mus musculus | 4 |
| 17869099 | 10.1016/j.bmcl.2007.07.078 | Gamma-secretase | 2 |
| 17869099 | 10.1016/j.bmcl.2007.07.078 | Liver microsomes | 2 |
| 17869099 | 10.1016/j.bmcl.2007.07.078 | No relevant target | 1 |
| 17869099 | 10.1016/j.bmcl.2007.07.078 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine