Compound Detail
CHEMBL5397935
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5397935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOTHAHAWGTUZAM-VVZGZWEYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
3.27
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Xaa-Pro dipeptidase CHEMBL4185 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... | 36724486 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia col... | 36724486 |
| Xaa-Pro dipeptidase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alan... | 36724486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro dipeptidase | 1 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | Xaa-Pro aminopeptidase 1 | 1 |
| 36724486 | 10.1021/acs.jmedchem.2c01535 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine