Compound Detail
CHEMBL5075705
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CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5075705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWBHCYRCVYEOPE-HJOGWXRNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.51
ALogP
4
HBA
5
HBD
131.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 7.0 | 6.21 | 100.0 | 2 |
| Neprilysin CHEMBL1944 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 100.0 | nM | 7.0 | Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
| Angiotensin-converting enzyme | Ki | = | 3790.0 | nM | 5.42 | Inhibition of recombinant human ACE N-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
| Neprilysin | Ki | = | 19000.0 | nM | 4.72 | 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