Compound Detail
CHEMBL2114403
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O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2114403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXECOZSOSVNVEZ-SBHAEUEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 27.0 | nM | 7.57 | Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney | 11906289 |
| Angiotensin-converting enzyme | Ki | = | 170.0 | nM | 6.77 | Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis | 11906289 |
| Endothelin-converting enzyme 1 | Ki | = | 680.0 | nM | 6.17 | Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hE... | 11906289 |
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 |
Data from ChEMBL 36 via Core Engine