Compound Detail
CHEMBL377691
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CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL377691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFBYQYZXEMYQMF-HMBBNITOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
4.56
ALogP
4
HBA
1
HBD
80.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.06
IC50 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Mus musculus CHEMBL375 | EC50 | 7.06 | 6.74 | 88.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.06 | nM | 10.22 | Inhibition of gamma secretase | 16617016 |
| Mus musculus | EC50 | = | 88.0 | nM | 7.06 | Brain concentration for reduction of DEA-extractable brain beta amyloid in orall... | 16617016 |
| Mus musculus | EC50 | = | 380.0 | nM | 6.42 | Plasma concentration for reduction of DEA-extractable brain beta amyloid in oral... | 16617016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16617016 | 10.1016/j.bmcl.2005.12.083 | Mus musculus | 4 |
| 16617016 | 10.1016/j.bmcl.2005.12.083 | Liver microsomes | 1 |
| 16617016 | 10.1016/j.bmcl.2005.12.083 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine