Compound Detail
CHEMBL295690
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NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
Basic Information
| ChEMBL ID | CHEMBL295690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKMZEKCFMCCVLU-FHWLQOOXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
2.02
ALogP
7
HBA
4
HBD
133.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 0.5 | nM | 9.3 | Compound tested in vitro for inhibition of Angiotensin I converting enzyme | 2544729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2544729 | 10.1021/jm00127a033 | Angiotensin-converting enzyme | 2 |
Data from ChEMBL 36 via Core Engine