Compound Detail
CHEMBL4064891
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CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(Cl)c2)cc(-c2cccc(Cl)c2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4064891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZHIFGOMORPPQM-ZCLHRBOTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
694.6
MW (Da)
7.69
ALogP
4
HBA
4
HBD
135.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 6.24 | 6.24 | 577.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 4.86 | 4.86 | 13814.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 4.6 | 4.6 | 25111.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 577.0 | nM | 6.24 | Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vi... | 27606717 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 13814.0 | nM | 4.86 | Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorime... | 27606717 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 25111.0 | nM | 4.6 | Inhibition of ERAP1 (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