Compound Detail
CHEMBL304148
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O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSC[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL304148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPFUTHPKYWZKJI-AABGKKOBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.66
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 22.0 | nM | 7.66 | In vitro inhibition of angiotensin converting enzyme isolated from rat lung. | - |
| Neprilysin | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibition of Neutral Endopeptidase isolated from rat kidney. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80070-0 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(00)80070-0 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/S0960-894X(00)80070-0 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine