Compound Detail
CHEMBL392028
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL392028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIBABEJMUKTQOY-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
6.87
ALogP
5
HBA
1
HBD
85.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.12
EC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 5.12 | 4.958 | 7500.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Gamma-secretase CHEMBL2094135 | EC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 7500.0 | nM | 5.12 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
| Gamma-secretase | IC50 | = | 7500.0 | nM | 5.12 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of gamma secretase assessed as reduction in Abeta42 production | 21141968 |
| Gamma-secretase | EC50 | = | 7800.0 | nM | 5.11 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
| Gamma-secretase | IC50 | = | 7800.0 | nM | 5.11 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
| Gamma-secretase | IC50 | = | 19000.0 | nM | 4.72 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
| Gamma-secretase | IC50 | = | 19000.0 | nM | 4.72 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17723298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17035010 | 10.1016/j.bmcl.2006.09.061 | Gamma-secretase | 3 |
| 17723298 | 10.1016/j.bmcl.2007.07.044 | Gamma-secretase | 3 |
| 17035010 | 10.1016/j.bmcl.2006.09.061 | Prostaglandin G/H synthase 1 | 1 |
| 17035010 | 10.1016/j.bmcl.2006.09.061 | H4 | 1 |
| 17035010 | 10.1016/j.bmcl.2006.09.061 | Prostaglandin G/H synthase 2 | 1 |
| 17723298 | 10.1016/j.bmcl.2007.07.044 | H4 | 1 |
| 21141968 | 10.1021/jm101168r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine