Compound Detail
CHEMBL579
SPIRAPRILAT 🧪 Phase II
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🧪 Phase II
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
Basic Information
| ChEMBL ID | CHEMBL579 |
| Name | SPIRAPRILAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | FMMDBLMCSDRUPA-BPUTZDHNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
6
Known Names
Molecular Properties
438.6
MW (Da)
1.91
ALogP
6
HBA
3
HBD
106.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 9.05 | 8.875 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 0.8 | nM | 9.1 | Compound tested in vitro for inhibition of Angiotensin I converting enzyme | 2544729 |
| Angiotensin-converting enzyme | IC50 | = | 0.9 | nM | 9.05 | Compound tested in vivo for inhibition of Angiotensin I converting enzyme in rat | 2544729 |
| Angiotensin-converting enzyme | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibitory activity against angiotensin I converting enzyme of rats. | 2836590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2836590 | 10.1021/jm00401a014 | Rattus norvegicus | 6 |
| 2544729 | 10.1021/jm00127a033 | Angiotensin-converting enzyme | 4 |
| 1992145 | 10.1021/jm00105a066 | No relevant target | 3 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 2836590 | 10.1021/jm00401a014 | Angiotensin-converting enzyme | 1 |
| 1992145 | 10.1021/jm00105a066 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine