Compound Detail
CHEMBL570718
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O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL570718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJNWDJIIFRGLRO-ZCLHRBOTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
695.7
MW (Da)
6.08
ALogP
7
HBA
4
HBD
168.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 0.4 | nM | 9.4 | Inhibition of human somatic ACE C-terminal domain | 19899765 |
| Collagenase 3 | Ki | = | 30.0 | nM | 7.52 | Inhibition of human MMP13 | 19899765 |
| Neprilysin | Ki | = | 68.0 | nM | 7.17 | Inhibition of human somatic NEP | 19899765 |
| Endothelin-converting enzyme 1 | Ki | = | 240.0 | nM | 6.62 | 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 | Collagenase 3 | 1 |
| 19899765 | 10.1021/jm9010803 | Neprilysin | 1 |
| 19899765 | 10.1021/jm9010803 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine