Compound Detail
CHEMBL1794004
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C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1794004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVIYTKUUQHJMTQ-FXSKREIISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.9
MW (Da)
7.62
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 5.5 | nM | 8.26 | Inhibitory activity was tested against neutral endopeptidase | 8632427 |
| Angiotensin-converting enzyme | IC50 | = | 6.3 | nM | 8.2 | Inhibitory activity against angiotensin I converting enzyme | 8632427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10328313 | 10.1016/s0960-894x(99)00165-1 | SK-MEL-2 | 1 |
| 10328313 | 10.1016/s0960-894x(99)00165-1 | KB | 1 |
| 8632427 | 10.1021/jm950590p | Neprilysin | 1 |
| 8632427 | 10.1021/jm950590p | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine