Compound Detail
CHEMBL249202
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CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL249202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBMGDIGTWVHVOC-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
6.74
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.62
IC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 4.71 | 4.71 | 19600.0 | 1 |
| Gamma-secretase CHEMBL2094135 | EC50 | 4.62 | 4.62 | 23700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 19600.0 | nM | 4.71 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
| Gamma-secretase | EC50 | = | 23700.0 | nM | 4.62 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17723298 | 10.1016/j.bmcl.2007.07.044 | Gamma-secretase | 3 |
| 17723298 | 10.1016/j.bmcl.2007.07.044 | H4 | 1 |
Data from ChEMBL 36 via Core Engine