Compound Detail
CHEMBL2059021
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N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
Basic Information
| ChEMBL ID | CHEMBL2059021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWKSOQYOCMMDHQ-ODIFPOPNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
3.22
ALogP
4
HBA
1
HBD
104.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.99 | nM | 9.0 | Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cel... | 22420884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22420884 | 10.1021/jm300094u | MDCK | 1 |
| 22420884 | 10.1021/jm300094u | No relevant target | 1 |
| 22420884 | 10.1021/jm300094u | ADMET | 1 |
| 22420884 | 10.1021/jm300094u | Liver microsomes | 1 |
| 22420884 | 10.1021/jm300094u | Unchecked | 1 |
| 22420884 | 10.1021/jm300094u | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine