Compound Detail
CHEMBL5077796
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CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5077796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJZUXIPDHISQFZ-FKBYEOEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.74
ALogP
5
HBA
5
HBD
136.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 7.46 | 7.19 | 35.0 | 2 |
| Neprilysin CHEMBL1944 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 35.0 | nM | 7.46 | Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
| Angiotensin-converting enzyme | Ki | = | 120.0 | nM | 6.92 | Inhibition of recombinant human ACE N-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
| Neprilysin | Ki | = | 600.0 | nM | 6.22 | Inhibition of hGH-8His-NEP expressed in CHO cells preincubated for 15 mins follo... | 35113565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Angiotensin-converting enzyme | 2 |
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Unchecked | 1 |
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine