Compound Detail
CHEMBL23598
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CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL23598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYRQNMYKDAJDPS-HECTZNDVSA-L |
| Parent Compound | CHEMBL1204782 |
| Active Moiety | CHEMBL1204782 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
691.8
MW (Da)
2.55
ALogP
7
HBA
7
HBD
220.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Endothelin-converting enzyme of guinea pig lung membrane | - |
| Neprilysin | IC50 | = | 800.0 | nM | 6.1 | compound was tested for inhibitory activity against neutral endopeptidase (NEP) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00211-9 | Endothelin-converting enzyme 1 | 1 |
| - | 10.1016/0960-894X(96)00211-9 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine