Compound Detail
CHEMBL4128898
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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F
Basic Information
| ChEMBL ID | CHEMBL4128898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMPLEZOMBFJCJD-FWEHEUNISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
2.23
ALogP
7
HBA
5
HBD
173.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-10 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate af... | 29782167 |
| Proteasome Macropain subunit | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as subst... | 29782167 |
| Proteasome subunit beta type-8 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate ... | 29782167 |
| Proteasome Macropain subunit MB1 | IC50 | = | 950.0 | nM | 6.02 | 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 | Unchecked | 2 |
| 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 | Proteasome subunit beta type-10 | 1 |
| 29782167 | 10.1021/acs.jmedchem.8b00685 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine