Compound Detail
CHEMBL1778532
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COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1778532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYGUKWRMURCQGP-IRXDYDNUSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.85
ALogP
7
HBA
4
HBD
151.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Natriuretic peptides A CHEMBL1293193 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.7 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 0.3 | nM | 9.52 | Inhibition of neutral endopeptidase | 21515054 |
| Natriuretic peptides A | IC50 | = | 270.0 | nM | 6.57 | Inhibition of atrial natriuretic peptide | 21515054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515054 | 10.1016/j.bmcl.2011.03.109 | Rattus norvegicus | 3 |
| 21515054 | 10.1016/j.bmcl.2011.03.109 | Neprilysin | 2 |
| 21515054 | 10.1016/j.bmcl.2011.03.109 | Natriuretic peptides A | 1 |
Data from ChEMBL 36 via Core Engine