Compound Detail
CHEMBL4863075
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CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4863075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBVGKKIIWKCHBO-GSRZOBFVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
1.33
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 6.25 | 6.25 | 563.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 563.4 | nM | 6.25 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 34309393 |
| Unchecked | IC50 | = | 4640.0 | nM | 5.33 | Inhibition of human 20S proteasome X using Ac-WLA-AMC as fluorogenic substrate m... | 34309393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Unchecked | 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 |
Data from ChEMBL 36 via Core Engine