Compound Detail
CHEMBL315695
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O=C(O)c1ccc(CC(S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL315695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPXHWLJPBPKWGV-FQZXCLDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
1.86
ALogP
6
HBA
5
HBD
144.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Neprilysin CHEMBL3768 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 5.3 | nM | 8.28 | In vitro inhibition of rat angiotensin I converting enzyme | 8691458 |
| Neprilysin | IC50 | = | 62.0 | nM | 7.21 | 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