Compound Detail
CHEMBL5410658
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL5410658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIJPBYWZPRDUHB-UGUYLWEFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
0.42
ALogP
6
HBA
3
HBD
122.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Xaa-Pro dipeptidase CHEMBL4185 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... | 36724486 |
| Xaa-Pro dipeptidase | IC50 | = | 910.0 | nM | 6.04 | Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alan... | 36724486 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 43000.0 | nM | 4.37 | 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 | THP-1 | 14 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | MV4-11 | 10 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | OCI-AML2 | 8 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro dipeptidase | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro aminopeptidase 1 | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | BMDM | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | RAW264.7 | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | HEK-293T | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | ADMET | 2 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine