Compound Detail
CHEMBL225085
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Basic Information
| ChEMBL ID | CHEMBL225085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOGBJRPKRSUJRU-QGZVFWFLSA-N |
4
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
4.08
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Neprilysin CHEMBL3768 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.05 | 8.735 | 0.9 | 2 |
| Neprilysin CHEMBL1944 | IC50 | 8.64 | 8.2967 | 2.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 70.0 | % | Rattus norvegicus |
| Fu | 0.083 | - | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 0.6 | nM | 9.22 | Inhibition of rat NEP | 17070062 |
| Neprilysin | IC50 | = | 0.8 | nM | 9.1 | Inhibition of rabbit NEP | 17070062 |
| Unchecked | IC50 | = | 0.9 | nM | 9.05 | Inhibition of dog kidney cortex NEP at pH 7 | 17070062 |
| Neprilysin | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human kidney NEP at pH 7 | 17070062 |
| Unchecked | IC50 | = | 3.8 | nM | 8.42 | Inhibition of dog kidney cortex NEP at pH 7.4 | 17070062 |
| Neprilysin | IC50 | = | 5.4 | nM | 8.27 | Inhibition of human recombinant NEP | 17070062 |
| Neprilysin | IC50 | = | 10.5 | nM | 7.98 | Inhibition of human kidney NEP at pH 7.4 | 17070062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17070062 | 10.1016/j.bmc.2006.10.002 | Neprilysin | 5 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Rattus norvegicus | 4 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Unchecked | 3 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Caco-2 | 2 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Endothelin-converting enzyme 1 | 1 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | No relevant target | 1 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Plasma | 1 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | Liver microsomes | 1 |
| 17070062 | 10.1016/j.bmc.2006.10.002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine