Compound Detail
CHEMBL3416693
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CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
Basic Information
| ChEMBL ID | CHEMBL3416693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWRHRPQZYICICQ-RXVVDRJESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.63
ALogP
5
HBA
6
HBD
163.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 6.53 | 6.53 | 296.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 296.0 | nM | 6.53 | Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage l... | 25635706 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cell... | 25635706 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 3800.0 | nM | 5.42 | 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