Compound Detail
CHEMBL4085997
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O=C(CC(Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(S)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4085997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJVFJPVOOFSOFT-CPDGCORCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.64
ALogP
4
HBA
4
HBD
99.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 18.0 | nM | 7.75 | Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrat... | 28676269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28676269 | 10.1016/j.bmcl.2017.06.050 | Unchecked | 4 |
| 28676269 | 10.1016/j.bmcl.2017.06.050 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine