Compound Detail
CHEMBL285490
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O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL285490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXECOZSOSVNVEZ-ZVDOUQERSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.56
ALogP
3
HBA
4
HBD
82.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 7.58 | 7.58 | 26.0 | 2 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 7.37 | 7.37 | 43.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 0.7 | nM | 9.15 | Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney | 11906289 |
| Neprilysin | Ki | = | 0.7 | nM | 9.15 | In vitro inhibition of Neutral endopeptidase. | 12113828 |
| Endothelin-converting enzyme 1 | Ki | = | 26.0 | nM | 7.58 | Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hE... | 11906289 |
| Endothelin-converting enzyme 1 | Ki | = | 26.0 | nM | 7.58 | In vitro inhibition of endothelin converting enzyme. | 12113828 |
| Angiotensin-converting enzyme | Ki | = | 43.0 | nM | 7.37 | Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis | 11906289 |
| Angiotensin-converting enzyme | Ki | = | 43.0 | nM | 7.37 | In vitro inhibition of Angiotensin I converting enzyme. | 12113828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906289 | 10.1021/jm0005454 | Neprilysin | 1 |
| 11906289 | 10.1021/jm0005454 | Angiotensin-converting enzyme | 1 |
| 11906289 | 10.1021/jm0005454 | Endothelin-converting enzyme 1 | 1 |
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Neprilysin | 1 |
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Angiotensin-converting enzyme | 1 |
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine