Compound Detail
CHEMBL4096799
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4096799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDAGDZVCWKCEEX-FLPLPDKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
5.23
ALogP
4
HBA
4
HBD
135.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 5.72 | 5.72 | 1922.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 221.0 | nM | 6.66 | Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vi... | 27606717 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 1922.0 | nM | 5.72 | Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorime... | 27606717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606717 | 10.1021/acs.jmedchem.6b01031 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 27606717 | 10.1021/acs.jmedchem.6b01031 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 27606717 | 10.1021/acs.jmedchem.6b01031 | Leucyl-cystinyl aminopeptidase | 1 |
Data from ChEMBL 36 via Core Engine