Compound Detail
CHEMBL3218830
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CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL3218830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDKULVADLPTYQQ-VMPREFPWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
623.2
MW (Da)
4.49
ALogP
4
HBA
4
HBD
116.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.4 | 7.735 | 4.0 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AM... | - |
| Proteasome Macropain subunit MB1 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-a... | - |
| Nuclear factor NF-kappa-B complex | IC50 | = | 110.0 | nM | 6.96 | Inhibition of NFkappaB in HEK293 cells incubated for 1 hr prior to TNF-alpha cha... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20060K | Proteasome Macropain subunit MB1 | 2 |
| - | 10.1039/C2MD20060K | Proteasome component C5 | 1 |
| - | 10.1039/C2MD20060K | Proteasome Macropain subunit | 1 |
| - | 10.1039/C2MD20060K | Nuclear factor NF-kappa-B complex | 1 |
| - | 10.1039/C2MD20060K | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine