Compound Detail
CHEMBL1243116
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CC(C)C[C@@H](/C=C/C(=O)n1cccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1243116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYHMDSUAMVTCMG-JGAGRVIASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
2.64
ALogP
7
HBA
4
HBD
138.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 122.0 | nM | 6.91 | Inhibition of PGPH catalytic activity of 20S proteasome beta2 in human LCL cells... | 20687609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20687609 | 10.1021/jm100122e | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine