Compound Detail
CHEMBL4446214
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COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL4446214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJXUVRJYZJRYCL-BGPVXCRASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
2.40
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 6.5 | 5.71 | 320.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-10 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr ... | 30657666 |
| Proteasome Macropain subunit | IC50 | = | 320.0 | nM | 6.5 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... | 30657666 |
| Proteasome Macropain subunit | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... | 30657666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-10 | 4 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Unchecked | 3 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome Macropain subunit | 2 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome Macropain subunit MB1 | 1 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-8 | 1 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome component C5 | 1 |
| 30657666 | 10.1021/acs.jmedchem.8b01884 | Proteasome subunit beta type-9 | 1 |
Data from ChEMBL 36 via Core Engine