Compound Detail
CHEMBL4161811
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CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4161811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUIHOFONJHXOQE-ZPPOLDLBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
1.15
ALogP
7
HBA
5
HBD
176.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of ACE (unknown origin) using hippuryl-L-histidyl-L-leucine as substr... | 29405714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29405714 | 10.1021/acs.jnatprod.7b00829 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine