Compound Detail
CHEMBL457226
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CN(C)c1cccc2c(S(=O)(=O)OCC[C@H]3C(=O)N[C@@]4([C@@H](O)[C@@H]5C=CCCC5)C(=O)O[C@@]34C)cccc12
Basic Information
| ChEMBL ID | CHEMBL457226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHUBMJSUZYEULF-PDIKNTFRSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
2.52
ALogP
8
HBA
2
HBD
122.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 7.83 | 3.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.983 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of chymotrypsin-like activity of rabbit 20S proteasome | 18939815 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of trypsin-like activity of rabbit 20S proteasome | 18939815 |
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Inhibition of caspase-like activity of rabbit 20S proteasome | 18939815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18939815 | 10.1021/jm800548b | Unchecked | 3 |
| 18939815 | 10.1021/jm800548b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine