Compound Detail
CHEMBL86778
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O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL86778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLNCESPOURPNRZ-QYZOEREBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
2.17
ALogP
5
HBA
4
HBD
106.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Neprilysin CHEMBL3768 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 1.5 | nM | 8.82 | In vitro inhibition of rat angiotensin I converting enzyme | 8691458 |
| Neprilysin | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibition of neutral endopeptidase | 8691458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691458 | 10.1021/jm950783c | Neprilysin | 1 |
| 8691458 | 10.1021/jm950783c | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine