Compound Detail
CHEMBL177551
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O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL177551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMRLLUBOZMRUIK-PNJWGLBASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.94
ALogP
5
HBA
3
HBD
127.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Neutral endopeptidase | 10698448 |
| Angiotensin-converting enzyme | IC50 | = | 3.4 | nM | 8.47 | Inhibition of Angiotensin I converting enzyme | 10698448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10698448 | 10.1016/s0960-894x(99)00671-x | Angiotensin-converting enzyme | 1 |
| 10698448 | 10.1016/s0960-894x(99)00671-x | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine