Compound Detail
CHEMBL4869559
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CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC(F)(F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4869559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJOBVEAVTVPFKZ-ACTFIFLWSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
1.19
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 6.62 | 6.62 | 237.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.6 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.36 | 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 | = | 237.7 | nM | 6.62 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 34309393 |
| Proteasome subunit beta type-9 | IC50 | = | 237.7 | nM | 6.62 | Inhibition of human LMP2 using Ac-PAL-AMC as substrate preincubated for 30 mins ... | 38636481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38636481 | 10.1021/acs.jmedchem.3c02488 | ADMET | 9 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Unchecked | 2 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | HMC3 | 2 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | ARPE-19 | 2 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-9 | 1 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-8 | 1 |
| 38636481 | 10.1021/acs.jmedchem.3c02488 | Proteasome subunit beta type-9 | 1 |
Data from ChEMBL 36 via Core Engine