Compound Detail
CHEMBL327401
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C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL327401 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DCJYUKWGMKQHGE-UDZUZDSLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
-0.42
ALogP
8
HBA
8
HBD
250.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom | 12477342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629809 | 10.1021/jm00014a022 | Unchecked | 1 |
| 3599020 | 10.1021/jm00390a003 | NON-PROTEIN TARGET | 1 |
| 12477342 | 10.1021/jm020424z | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine