Compound Detail
CHEMBL3827468
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Basic Information
| ChEMBL ID | CHEMBL3827468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEWRVZZHISITDQ-HUUCEWRRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.32
ALogP
3
HBA
3
HBD
106.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 6.28 | 6.28 | 520.0 | 2 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 6.26 | 6.26 | 547.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor antagonist protein | IC50 | = | 218.0 | nM | 6.66 | Inhibition of IRAP (unknown origin) using L-AMC as substrate | 39011823 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of recombinant human ERAP1 using L-AMC as substrate measured for 15 t... | 27390066 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of ERAP1 (unknown origin) | 39011823 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of recombinant human ERAP2 using R-AMC as substrate measured for 15 t... | 27390066 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 547.0 | nM | 6.26 | Inhibition of ERAP2 (unknown origin) using R-AMC as substrate | 39011823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27390066 | 10.1016/j.bmcl.2016.06.062 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 27390066 | 10.1016/j.bmcl.2016.06.062 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Interleukin-1 receptor antagonist protein | 1 |
Data from ChEMBL 36 via Core Engine