Compound Detail
CHEMBL5527891
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COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5527891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCCACZUFRCVVFN-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.18
ALogP
10
HBA
3
HBD
148.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ERAP2 (unknown origin) using R-AMC as substrate | 39011823 |
| Interleukin-1 receptor antagonist protein | IC50 | = | 186.0 | nM | 6.73 | Inhibition of IRAP (unknown origin) using L-AMC as substrate | 39011823 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of ERAP1 (unknown origin) using L-AMC as substrate | 39011823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Interleukin-1 receptor antagonist protein | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine