Compound Detail
CHEMBL5409645
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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL5409645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEIFZZGCLICXDJ-RBJPIILSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
1.05
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xaa-Pro dipeptidase CHEMBL4185 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xaa-Pro dipeptidase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alan... | 36724486 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia col... | 36724486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36724486 | 10.1021/acs.jmedchem.2c01535 | MV4-11 | 3 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro dipeptidase | 1 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro aminopeptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine