Compound Detail
CHEMBL4163400
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CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4163400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTOGAHCWFMTSAU-DUJSLOSMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
-2.57
ALogP
10
HBA
7
HBD
249.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 4.76 | 4.76 | 17480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 17480.0 | nM | 4.76 | Inhibition of Wistar rat plasma angiotensin 1-converting enzyme using H-hippuryl... | 28810191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28810191 | 10.1016/j.ejmech.2017.08.019 | Peritoneal macrophage | 2 |
| 28810191 | 10.1016/j.ejmech.2017.08.019 | Erythrocyte | 1 |
| 28810191 | 10.1016/j.ejmech.2017.08.019 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine