Compound Detail
CHEMBL3319579
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COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL3319579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIXKXOYWBKFIOX-CIEAOGCXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.8
MW (Da)
4.07
ALogP
6
HBA
3
HBD
126.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.96 | 7.195 | 11.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of 20s proteasome subunit beta-5c in human Raji 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 |
Data from ChEMBL 36 via Core Engine