Compound Detail
CHEMBL45412
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL45412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REPVVNYZORKKPQ-SNVBAGLBSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
1.12
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Thermolysin CHEMBL3392 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 2.3 | nM | 8.64 | Inhibition of NEP 24.11 (unknown origin) by fluorometric assay | 32686940 |
| Neprilysin | IC50 | = | 210.0 | nM | 6.68 | Concentration for 50% inhibition of activity of rat kidney enkephalinase | 3517331 |
| Thermolysin | Ki | = | 2300.0 | nM | 5.64 | Inhibitory constant against thermolysin. | 1588550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588550 | 10.1021/jm00088a002 | Thermolysin | 1 |
| 3517331 | 10.1021/jm00155a027 | Neprilysin | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine