Compound Detail
CHEMBL3319483
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CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3319483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCSMZVMWZMSHSC-LZNHGOJSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
4.54
ALogP
5
HBA
4
HBD
132.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.08 | 7.36 | 8.3 | 2 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 5.15 | 4.975 | 7100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome Macropain subunit MB1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human ... | 27438186 |
| Proteasome subunit beta type-8 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
| Proteasome subunit beta type-9 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxo... | 25006746 |
| Proteasome subunit beta type-9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 14 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-8 | 2 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-9 | 2 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-10 | 2 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome Macropain subunit MB1 | 2 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome Macropain subunit | 2 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome component C5 | 2 |
Data from ChEMBL 36 via Core Engine