Compound Detail
CHEMBL445561
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CSC1(SC)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL445561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUBUWWJQDKOGJU-PMACEKPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
3.82
ALogP
7
HBA
3
HBD
130.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 2.57 | nM | 8.59 | Inhibitory activity against angiotensin converting enzyme (ACE) | 8360884 |
| Angiotensin-converting enzyme | IC50 | = | 16.0 | nM | 7.8 | Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-h... | 2329568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2329568 | 10.1021/jm00167a028 | Angiotensin-converting enzyme | 3 |
| 8360884 | 10.1021/jm00068a017 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine