Compound Detail
CHEMBL4099107
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COc1ccc(-c2cc(C[C@H](CP(=O)(O)[C@@H](N)CCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)on2)cc1
Basic Information
| ChEMBL ID | CHEMBL4099107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJVIFKMCLOJOGV-TZFWCWEWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
3.91
ALogP
7
HBA
4
HBD
170.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vi... | 27606717 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorime... | 27606717 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 84.0 | nM | 7.08 | 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