Compound Detail
CHEMBL38249
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C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL38249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJEGUEXVKDRURH-DCPHZVHLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.63
ALogP
3
HBA
4
HBD
82.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 2.5 | nM | 8.6 | Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney | 11906289 |
| Angiotensin-converting enzyme | Ki | = | 15.0 | nM | 7.82 | Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis | 11906289 |
| Endothelin-converting enzyme 1 | Ki | = | 780.0 | nM | 6.11 | 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