Compound Detail
CHEMBL4130258
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
Basic Information
| ChEMBL ID | CHEMBL4130258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGAGNLOPCIZNFW-ZJZGAYNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
2.88
ALogP
7
HBA
4
HBD
196.2
PSA (Ų)
0.06
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as subst... | 29782167 |
| Proteasome Macropain subunit MB1 | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as sub... | 29782167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29782167 | 10.1021/acs.jmedchem.8b00685 | No relevant target | 4 |
| 29782167 | 10.1021/acs.jmedchem.8b00685 | Proteasome Macropain subunit | 1 |
| 29782167 | 10.1021/acs.jmedchem.8b00685 | Proteasome Macropain subunit MB1 | 1 |
| 29782167 | 10.1021/acs.jmedchem.8b00685 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine