Compound Detail
CHEMBL451897
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CC(=O)Cc1ccc(OCC(=O)O[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL451897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTHGGPQFSHWXKN-NSFMLCGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
660.9
MW (Da)
8.17
ALogP
6
HBA
1
HBD
107.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of chymotrypsin-like activity of human 20S proteasome | 18562200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18562200 | 10.1016/j.bmc.2008.05.078 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine