Compound Detail
CHEMBL89760
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O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
Basic Information
| ChEMBL ID | CHEMBL89760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSQZXLYXKLWOQU-SJORKVTESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
0.69
ALogP
6
HBA
3
HBD
136.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 8.77 | 7.655 | 1.7 | 2 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 1.7 | nM | 8.77 | Inhibition of Neutral endopeptidase | 10698448 |
| Angiotensin-converting enzyme | IC50 | = | 93.0 | nM | 7.03 | Inhibition of Angiotensin I converting enzyme | 10698448 |
| Neprilysin | IC50 | = | 290.0 | nM | 6.54 | Inhibition of Neutral endopeptidase | 10698448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10698448 | 10.1016/s0960-894x(99)00671-x | Angiotensin-converting enzyme | 2 |
| 10698448 | 10.1016/s0960-894x(99)00671-x | Neprilysin | 2 |
Data from ChEMBL 36 via Core Engine