Compound Detail
CHEMBL54601
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Basic Information
| ChEMBL ID | CHEMBL54601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDATCKYERUNCW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.37
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | IC50 | 7.36 | 7.36 | 44.0 | 2 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 44.0 | nM | 7.36 | Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidas... | 8421293 |
| Neprilysin | IC50 | = | 44.0 | nM | 7.36 | Tested for inhibitory potency against neutral endopeptidase (NEP) | 8021926 |
| Angiotensin-converting enzyme | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Conver... | 8421293 |
| Angiotensin-converting enzyme | IC50 | = | 4000.0 | nM | 5.4 | Tested for inhibitory potency against Angiotensin I Converting Enzyme | 8021926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8421293 | 10.1021/jm00053a011 | Neprilysin | 1 |
| 8421293 | 10.1021/jm00053a011 | Angiotensin-converting enzyme | 1 |
| 8021926 | 10.1021/jm00038a016 | Neprilysin | 1 |
| 8021926 | 10.1021/jm00038a016 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine