Compound Detail
CHEMBL5517929
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C#C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5517929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLHXMLUIEURZLV-QHAWAJNXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
1.64
ALogP
4
HBA
4
HBD
135.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IRAP (unknown origin) using L-AMC as substrate | 39011823 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of ERAP2 (unknown origin) using R-AMC as substrate | 39011823 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of ERAP1 (unknown origin) | 39011823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Interleukin-1 receptor antagonist protein | 1 |
Data from ChEMBL 36 via Core Engine