Compound Detail
CHEMBL19443
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CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)c1ccccc1)C(=O)O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL19443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUEZVGSSYRNSJX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1204738 |
| Active Moiety | CHEMBL1204738 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.81
ALogP
4
HBA
5
HBD
127.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL2311 | Ki | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 10600.0 | nM | 4.97 | Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of ... | 2993614 |
| Angiotensin-converting enzyme 2 | Ki | = | 85000.0 | nM | 4.07 | 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