Compound Detail
CHEMBL331080
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COc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL331080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZFFOWCWKXPQIC-FHZUCYEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
3.87
ALogP
6
HBA
4
HBD
114.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 350.0 | nM | 6.46 | In vitro inhibitory activity was tested against Endothelin converting enzyme 1 | 11212114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212114 | 10.1016/s0960-894x(00)00657-0 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine