Compound Detail
CHEMBL3416721
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CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
Basic Information
| ChEMBL ID | CHEMBL3416721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXOGKCBIUZQTIE-LSYYVWMOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.15
ALogP
6
HBA
5
HBD
152.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage l... | 25635706 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cell... | 25635706 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 21000.0 | nM | 4.68 | 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