Compound Detail
CHEMBL5555733
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C[C@]1(C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H]2COCCCCCC(=O)N3C[C@H](F)C[C@H]3C(=O)N2)CO1
Basic Information
| ChEMBL ID | CHEMBL5555733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUQLKSRRIAIBRF-RNQXOCHUSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
1.34
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 6.86 | 6.86 | 137.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.1382 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 137.1 | nM | 6.86 | Inhibition of human LMP2 using Ac-PAL-AMC as substrate incubated for 1 hr by flu... | 38636481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38636481 | 10.1021/acs.jmedchem.3c02488 | ADMET | 12 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | Proteasome subunit beta type-9 | 2 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | HMC3 | 2 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | ARPE-19 | 2 |
Data from ChEMBL 36 via Core Engine