Compound Detail
CHEMBL4581629
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Cc1ncc(C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
Basic Information
| ChEMBL ID | CHEMBL4581629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHUDQFXYXAGUTH-PHLFQAOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
728.0
MW (Da)
5.60
ALogP
8
HBA
4
HBD
160.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 5.47 | 5.47 | 3350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 3350.0 | nM | 5.47 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... | 30657666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-10 | 1 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome Macropain subunit | 1 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine