Compound Detail
CHEMBL4456245
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CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4456245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCTXPHBORGJEMF-BGWFXDBJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
713.9
MW (Da)
5.07
ALogP
7
HBA
4
HBD
191.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 97.0 | nM | 7.01 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... | 30657666 |
| Proteasome subunit beta type-10 | IC50 | = | 350.0 | nM | 6.46 | 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