Compound Detail
CHEMBL5191661
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COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL5191661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXYVFLSKRTUFAE-VZVHPENPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
1.37
ALogP
8
HBA
6
HBD
176.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 8.19 | 7.39 | 6.5 | 2 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein | IC50 | = | 6.5 | nM | 8.19 | Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using... | 35833347 |
| Interleukin-1 receptor antagonist protein | IC50 | = | 259.0 | nM | 6.59 | Inhibition of recombinant IRAP (unknown origin) expressed in ovalbumin expressin... | 35833347 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infect... | 35833347 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infect... | 35833347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35833347 | 10.1021/acs.jmedchem.2c00904 | Interleukin-1 receptor antagonist protein | 3 |
| 35833347 | 10.1021/acs.jmedchem.2c00904 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 35833347 | 10.1021/acs.jmedchem.2c00904 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 35833347 | 10.1021/acs.jmedchem.2c00904 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine