Compound Detail
CHEMBL543766
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Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL543766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTPHNZMVACGXHO-APTPAJQOSA-N |
| Parent Compound | CHEMBL1192519 |
| Active Moiety | CHEMBL1192519 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.09
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.77 | 8.21 | 1.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 1.7 | nM | 8.77 | Inhibition of Angiotensin I converting enzyme | 2995669 |
| Angiotensin-converting enzyme | IC50 | = | 2.8 | nM | 8.55 | Inhibition of Angiotensin I converting enzyme | 2995669 |
| Angiotensin-converting enzyme | IC50 | = | 5.2 | nM | 8.28 | Inhibition of Angiotensin I converting enzyme | 2995669 |
| Angiotensin-converting enzyme | IC50 | = | 58.0 | nM | 7.24 | Inhibition of Angiotensin I converting enzyme | 2995669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2995669 | 10.1021/jm00148a023 | Angiotensin-converting enzyme | 4 |
Data from ChEMBL 36 via Core Engine