Compound Detail
CHEMBL4544082
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COc1ccc(C[C@H](NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL4544082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDMXUTYGEIAPOU-QYZGJDRTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
2.01
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 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.07 | 6.07 | 853.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 853.0 | nM | 6.07 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in... | 27438186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome Macropain subunit MB1 | 2 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine