Compound Detail
CHEMBL33325
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C[C@H](NP(=O)([O-])Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL33325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBDMDTQMEWURMZ-ZUCQERFBSA-L |
| Parent Compound | CHEMBL1204883 |
| Active Moiety | CHEMBL1204883 |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
1.13
ALogP
6
HBA
3
HBD
159.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | Ki | 7.75 | 7.75 | 18.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 35.0 | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 18.0 | nM | 7.75 | Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5 | 2995664 |
| Angiotensin-converting enzyme | Ki | = | 18.0 | nM | 7.75 | Binding affinity against Angiotensin I converting enzyme | 2995664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2995664 | 10.1021/jm00148a008 | Angiotensin-converting enzyme | 2 |
| 2995664 | 10.1021/jm00148a008 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine