Compound Detail
CHEMBL558810
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
Basic Information
| ChEMBL ID | CHEMBL558810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNSWMJYOGMUVGO-FGTJEPSLSA-N |
| Parent Compound | CHEMBL366957 |
| Active Moiety | CHEMBL366957 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
2.77
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 7.1 | 6.935 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 80.0 | nM | 7.1 | Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... | 3035180 |
| Angiotensin-converting enzyme | IC50 | = | 170.0 | nM | 6.77 | Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... | 3035180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3035180 | 10.1021/jm00389a006 | Rattus norvegicus | 12 |
| 3035180 | 10.1021/jm00389a006 | Angiotensin-converting enzyme | 3 |
Data from ChEMBL 36 via Core Engine