Compound Detail
CHEMBL61439
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O=C(O)CN1C[C@H](c2ccccc2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
Basic Information
| ChEMBL ID | CHEMBL61439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYEAECHOAWRETF-SLFFLAALSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
2.43
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.45 | 7.45 | 35.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 35.5 | nM | 7.45 | Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 m... | 3669006 |
| Angiotensin-converting enzyme | IC50 | = | 35.5 | nM | 7.45 | Concentration required for 50% inhibition of rabbit lung Angiotensin I convertin... | 3339612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3669006 | 10.1021/jm00394a009 | Angiotensin-converting enzyme | 1 |
| 3339612 | 10.1021/jm00397a027 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine