Compound Detail
CHEMBL5558123
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O=C(C[C@H](Cc1ccc(O)cc1)n1nncc1CNS(=O)(=O)c1ccc(-c2ccccn2)s1)NO
Basic Information
| ChEMBL ID | CHEMBL5558123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWNJKRUKVSPFJT-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.27
ALogP
10
HBA
4
HBD
159.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein | IC50 | = | 84.0 | nM | 7.08 | Inhibition of IRAP (unknown origin) using L-AMC as substrate | 39011823 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of ERAP2 (unknown origin) using R-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