Compound Detail
CHEMBL3319591
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)Cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3319591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPVBNNFRXFWSAH-MLOMRDSWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
4.02
ALogP
5
HBA
4
HBD
137.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.28 | 6.845 | 53.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | 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