Compound Detail
CHEMBL4125911
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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
Basic Information
| ChEMBL ID | CHEMBL4125911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTXRAFNAOOMQKG-KRCBVYEFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
733.9
MW (Da)
2.63
ALogP
8
HBA
7
HBD
221.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as subst... | 29782167 |
| Proteasome subunit beta type-10 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate af... | 29782167 |
| Proteasome Macropain subunit MB1 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as sub... | 29782167 |
| Proteasome subunit beta type-8 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate ... | 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