Compound Detail
CHEMBL3416585
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
Basic Information
| ChEMBL ID | CHEMBL3416585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNAJEVYZXAMTTB-GJZGRUSLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
-0.80
ALogP
8
HBA
8
HBD
224.5
PSA (Ų)
0.06
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage ... | 25635706 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cell... | 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