Compound Detail
CHEMBL304629
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COc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL304629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSMEONIEBYZRH-ONTIZHBOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.56
ALogP
4
HBA
4
HBD
91.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 2.7 | nM | 8.57 | In vitro inhibition of Neutral endopeptidase. | 12113828 |
| Angiotensin-converting enzyme | Ki | = | 4.6 | nM | 8.34 | In vitro inhibition of Angiotensin I converting enzyme. | 12113828 |
| Endothelin-converting enzyme 1 | Ki | = | 100.0 | nM | 7.0 | In vitro inhibition of endothelin converting enzyme. | 12113828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Neprilysin | 1 |
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Angiotensin-converting enzyme | 1 |
| 12113828 | 10.1016/s0960-894x(02)00248-2 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine