Compound Detail
CHEMBL3319577
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COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL3319577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHNYITHLNFUAIN-ZMELPTPBSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
1.37
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.44 | 7.22 | 36.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.545 | 1900.0 | 2 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of 20s proteasome subunit beta-5c in human RPMI8226 cells using BODIP... | 25006746 |
| Proteasome subunit beta type-9 | IC50 | = | 7300.0 | nM | 5.14 | 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 |
Data from ChEMBL 36 via Core Engine