Compound Detail
CHEMBL93785
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COc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL93785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDWCDCEILBSGS-GOTSBHOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
2.81
ALogP
5
HBA
5
HBD
145.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 160.0 | nM | 6.8 | In vitro inhibitory concentration against angiotensin-converting enzyme | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80703-4 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80703-4 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine