Compound Detail
CHEMBL570811
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C[C@H](NC(=O)C(CC1CC(c2ccccc2)=NO1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL570811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIOSIPYHSGHPQG-HXIUBBBLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
621.6
MW (Da)
4.54
ALogP
7
HBA
4
HBD
163.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 5.0 | nM | 8.3 | Inhibition of human somatic ACE C-terminal domain | 19899765 |
| Neprilysin | Ki | = | 85.0 | nM | 7.07 | Inhibition of human somatic NEP | 19899765 |
| Endothelin-converting enzyme 1 | Ki | = | 2100.0 | nM | 5.68 | Inhibition of human somatic ECE1 | 19899765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19899765 | 10.1021/jm9010803 | Angiotensin-converting enzyme | 1 |
| 19899765 | 10.1021/jm9010803 | Neprilysin | 1 |
| 19899765 | 10.1021/jm9010803 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine