Compound Detail
CHEMBL4576544
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COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4576544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMSFWMWCKVMRRZ-AEFRCRGFSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
0.51
ALogP
8
HBA
3
HBD
152.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.11 | 5.9775 | 78.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 78.0 | nM | 7.11 | Inhibition of 20S proteasome beta 5c (unknown origin) preincubated for 1 hr foll... | 31283222 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human 20S proteasome beta 1i | 31283222 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human 20S proteasome beta 5i preincubated for 1 hr followed by flu... | 31283222 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of 20S proteasome beta 1c derived from human erythrocytes preincubate... | 31283222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31283222 | 10.1021/acs.jmedchem.9b00509 | Unchecked | 9 |
Data from ChEMBL 36 via Core Engine