Compound Detail
CHEMBL305388
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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 | CHEMBL305388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSMEONIEBYZRH-SJBKTWHCSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
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 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 8.0 | 7.375 | 10.0 | 2 |
| Neprilysin CHEMBL3768 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 1.3 | nM | 8.89 | Inhibition constant against angiotensin I converting enzyme | 16220969 |
| Endothelin-converting enzyme 1 | Ki | = | 10.0 | nM | 8.0 | Inhibition constant against endothelin converting enzyme 1 | 16220969 |
| Neprilysin | Ki | = | 15.0 | nM | 7.82 | In vitro inhibition of Neutral endopeptidase. | 12113828 |
| Neprilysin | Ki | = | 24.0 | nM | 7.62 | Inhibition constant against neutral endopeptidase | 16220969 |
| Angiotensin-converting enzyme | Ki | = | 30.0 | nM | 7.52 | In vitro inhibition of Angiotensin I converting enzyme. | 12113828 |
| Endothelin-converting enzyme 1 | Ki | = | 180.0 | nM | 6.75 | 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 |
| 16220969 | 10.1021/jm058225d | Angiotensin-converting enzyme | 1 |
| 16220969 | 10.1021/jm058225d | Neprilysin | 1 |
| 16220969 | 10.1021/jm058225d | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine