Compound Detail
CHEMBL3416588
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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3416588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIESQMOIXPQTAY-GMAHTHKFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
1.70
ALogP
8
HBA
6
HBD
177.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage l... | 25635706 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage ... | 25635706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25635706 | 10.1021/jm501867s | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 25635706 | 10.1021/jm501867s | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 25635706 | 10.1021/jm501867s | Leucyl-cystinyl aminopeptidase | 1 |
Data from ChEMBL 36 via Core Engine