Compound Detail
CHEMBL42583
SAMPATRILAT 🧪 Phase II
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🧪 Phase II
CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL42583 |
| Name | SAMPATRILAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | LPUDGHQMOAHMMF-JBACZVJFSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
4
Known Names
Molecular Properties
584.7
MW (Da)
0.32
ALogP
8
HBA
7
HBD
225.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 6 meas. best 9.22
Ki 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | IC50 | 9.22 | 8.66 | 0.6 | 2 |
| Natriuretic peptides A CHEMBL1293193 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 7.86 | 7.31 | 13.8 | 2 |
| Neprilysin CHEMBL3369 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 0.6 | nM | 9.22 | Inhibition of neutral endopeptidase | 21515054 |
| Natriuretic peptides A | IC50 | = | 3.4 | nM | 8.47 | Inhibition of atrial natriuretic peptide | 21515054 |
| Angiotensin-converting enzyme | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Angiotensin I converting enzyme | 10698448 |
| Neprilysin | IC50 | = | 8.0 | nM | 8.1 | Inhibition of NEP (unknown origin) | 32337993 |
| Angiotensin-converting enzyme | Ki | = | 13.8 | nM | 7.86 | Inhibition of human testis ACE C-domain lacking unique O-glycosylated region, tr... | 32337993 |
| Neprilysin | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Neutral endopeptidase | 10698448 |
| Angiotensin-converting enzyme | Ki | = | 172.0 | nM | 6.76 | Inhibition of human somatic ACE N-domain soluble form (1 to 629 residues) expres... | 32337993 |
| Endothelin-converting enzyme 1 | IC50 | = | 1500.0 | nM | 5.82 | In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprote... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32337993 | 10.1021/acs.jmedchem.0c00441 | Angiotensin-converting enzyme | 3 |
| - | 10.1016/0960-894X(96)00297-1 | Endothelin-converting enzyme 1 | 1 |
| 10698448 | 10.1016/s0960-894x(99)00671-x | Angiotensin-converting enzyme | 1 |
| 10698448 | 10.1016/s0960-894x(99)00671-x | Neprilysin | 1 |
| 21515054 | 10.1016/j.bmcl.2011.03.109 | Neprilysin | 1 |
| 21515054 | 10.1016/j.bmcl.2011.03.109 | Natriuretic peptides A | 1 |
| 32337993 | 10.1021/acs.jmedchem.0c00441 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine