Compound Detail
CHEMBL385554
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CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL385554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXUNYDBSYPMDGW-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.1
MW (Da)
8.24
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.07
EC50 2 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 5.07 | 5.0567 | 8500.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Gamma-secretase CHEMBL2094135 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of beta amyloid protein 42 in human H4 cells overexpressing APP695 | 17181139 |
| Gamma-secretase | IC50 | = | 8500.0 | nM | 5.07 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
| Gamma-secretase | IC50 | = | 8500.0 | nM | 5.07 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
| Unchecked | EC50 | = | 9300.0 | nM | 5.03 | Inhibition of beta amyloid protein 38 in human H4 cells overexpressing APP695 | 17181139 |
| Gamma-secretase | EC50 | = | 9300.0 | nM | 5.03 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
| Gamma-secretase | IC50 | = | 9300.0 | nM | 5.03 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181139 | 10.1021/jm0610200 | Unchecked | 3 |
| 17035010 | 10.1016/j.bmcl.2006.09.061 | Gamma-secretase | 3 |
| 17723298 | 10.1016/j.bmcl.2007.07.044 | Gamma-secretase | 3 |
| 17181139 | 10.1021/jm0610200 | H4 | 1 |
| 17723298 | 10.1016/j.bmcl.2007.07.044 | H4 | 1 |
Data from ChEMBL 36 via Core Engine