Compound Detail
CHEMBL4455846
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Cc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1
Basic Information
| ChEMBL ID | CHEMBL4455846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXOAAWKCOREWGR-GMFYUHATSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
3.41
ALogP
8
HBA
4
HBD
160.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 47.0 | nM | 7.33 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... | 30657666 |
| Proteasome subunit beta type-10 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP as... | 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