Compound Detail
CHEMBL570842
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O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccccc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL570842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REYZTLDFNDLPPL-RROWVDKYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
736.8
MW (Da)
6.24
ALogP
7
HBA
5
HBD
179.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 13.0 | nM | 7.89 | Inhibition of human somatic ACE C-terminal domain | 19899765 |
| Endothelin-converting enzyme 1 | Ki | = | 910.0 | nM | 6.04 | Inhibition of human somatic ECE1 | 19899765 |
| Neprilysin | Ki | = | 2500.0 | nM | 5.6 | Inhibition of human somatic NEP | 19899765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19899765 | 10.1021/jm9010803 | Angiotensin-converting enzyme | 1 |
| 19899765 | 10.1021/jm9010803 | Endothelin-converting enzyme 1 | 1 |
| 19899765 | 10.1021/jm9010803 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine