Compound Detail
CHEMBL413724
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O=C(O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL413724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGHPDYKGLTVDPS-BGERDNNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.03
ALogP
5
HBA
5
HBD
149.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibition of rat neutral endopeptidase | 10669576 |
| Endothelin-converting enzyme 1 | IC50 | = | 23.0 | nM | 7.64 | In Vitro inhibition of recombinant human endothelin converting enzyme-1 | 10669576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669576 | 10.1021/jm990507o | Endothelin-converting enzyme 1 | 2 |
| 10669576 | 10.1021/jm990507o | Neprilysin | 1 |
| 10669576 | 10.1021/jm990507o | Unchecked | 1 |
| 18386916 | 10.1021/jm701399f | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine