Compound Detail
CHEMBL39828
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O=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL39828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUFIIIBMKLELDY-OALUTQOASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.4
MW (Da)
2.34
ALogP
4
HBA
5
HBD
136.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Neprilysin CHEMBL1944 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory activity was assessed on CHO cells expressing recombinant human Endot... | 9554884 |
| Neprilysin | IC50 | = | 2070.0 | nM | 5.68 | Inhibitory activity against neutral endopeptidase (NEP). | 9554884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554884 | 10.1021/jm970787c | Endothelin-converting enzyme 1 | 1 |
| 9554884 | 10.1021/jm970787c | Neprilysin | 1 |
| 9554884 | 10.1021/jm970787c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine