Compound Detail
CHEMBL3319581
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C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL3319581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMJXPOZPHSABSV-LCFAYYECSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
1.85
ALogP
7
HBA
4
HBD
145.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.5 | 7.365 | 32.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 5.81 | 827.0 | 2 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 827.0 | nM | 6.08 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of 20s proteasome subunit beta-5c in human RPMI8226 cells using BODIP... | 25006746 |
| Proteasome subunit beta type-9 | IC50 | = | 6200.0 | nM | 5.21 | 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