Compound Detail
CHEMBL277431
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CC(C)CC(NC(=O)C(Cc1ccccc1)NP(C)([O-])=S)C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL277431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRQBLPIBSXCREE-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1206469 |
| Active Moiety | CHEMBL1206469 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
1.73
ALogP
3
HBA
4
HBD
98.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL2311 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 420.0 | nM | 6.38 | Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of ... | 2993614 |
| Angiotensin-converting enzyme 2 | Ki | = | 11100.0 | nM | 4.96 | Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobi... | 2993614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2993614 | 10.1021/jm00147a015 | Neprilysin | 1 |
| 2993614 | 10.1021/jm00147a015 | Angiotensin-converting enzyme 2 | 1 |
| 2993614 | 10.1021/jm00147a015 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine