Compound Detail
CHEMBL272925
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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL272925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVFBPEBPXILYRM-UIOOFZCWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
5.16
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 140.0 | nM | 6.85 | Inhibition of human recombinant NEP by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme | Ki | = | 210.0 | nM | 6.68 | Inhibition of human recombinant ACE by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme 2 | Ki | = | 550.0 | nM | 6.26 | Inhibition of human recombinant ACE2 by fluorescence assay | 18078750 |
| Carboxypeptidase A1 | Ki | = | 32000.0 | nM | 4.5 | Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay | 18078750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Angiotensin-converting enzyme 2 | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Angiotensin-converting enzyme | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Neprilysin | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Carboxypeptidase A1 | 1 |
Data from ChEMBL 36 via Core Engine