Compound Detail
CHEMBL4546121
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
Basic Information
| ChEMBL ID | CHEMBL4546121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYUDNVHRSXYTBO-NBVRWERZSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
2.30
ALogP
7
HBA
4
HBD
196.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 7.58 | 7.46 | 26.0 | 2 |
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 5.6 | 5.415 | 2500.0 | 2 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 26.0 | nM | 7.58 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... | 30657666 |
| Proteasome Macropain subunit | IC50 | = | 46.0 | nM | 7.34 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... | 30657666 |
| Proteasome subunit beta type-10 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr ... | 30657666 |
| Proteasome subunit beta type-10 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP as... | 30657666 |
| Proteasome Macropain subunit MB1 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in h... | 30657666 |
| Proteasome subunit beta type-8 | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr ... | 30657666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Unchecked | 7 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-10 | 3 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome Macropain subunit | 3 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome Macropain subunit MB1 | 2 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-8 | 2 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome component C5 | 2 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-9 | 2 |
Data from ChEMBL 36 via Core Engine