Compound Detail
CHEMBL554951
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Cl.O=C(O)[C@H](CCc1ccccc1)NC1Cc2ccccc2C2COC[C@H](C(=O)O)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL554951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGCYTZNWVSQUKT-GJNONSHZSA-N |
| Parent Compound | CHEMBL1195596 |
| Active Moiety | CHEMBL1195596 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
1.64
ALogP
5
HBA
3
HBD
116.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 0.09 | nM | 10.05 | Inhibitory concentration against rabbit lung Angiotensin I converting enzyme (AC... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81201-4 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine