Compound Detail
CHEMBL4864020
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C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
Basic Information
| ChEMBL ID | CHEMBL4864020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMXIXHHDFTVBOM-HJJDGDTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
1.14
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 6.6 | 6.6 | 251.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 251.1 | nM | 6.6 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 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