Compound Detail
CHEMBL2093973
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Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2093973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZMBPKSQKHDABB-HLRBRJAUSA-N |
| Parent Compound | CHEMBL2110027 |
| Active Moiety | CHEMBL2110027 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.48
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.4 | 8.26 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Angiotensin I converting enzyme | 2995669 |
| Angiotensin-converting enzyme | IC50 | = | 7.5 | nM | 8.12 | Inhibition of Angiotensin I converting enzyme | 2995669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2995669 | 10.1021/jm00148a023 | Angiotensin-converting enzyme | 2 |
Data from ChEMBL 36 via Core Engine