Compound Detail
CHEMBL31268
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C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL31268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIJIVLJRFZJKEV-CHQNGUEUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
767.9
MW (Da)
0.85
ALogP
9
HBA
4
HBD
169.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 6.14 | 6.14 | 728.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.92 | nM | 9.04 | The concentration producing 50% inhibition of renin activity in monkey plasma wa... | 1732531 |
| Cathepsin D | IC50 | = | 728.0 | nM | 6.14 | Inhibitory activity against bovine Cathepsin D | 1732531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732531 | 10.1021/jm00079a001 | Renin | 1 |
| 1732531 | 10.1021/jm00079a001 | Cathepsin D | 1 |
| 1732531 | 10.1021/jm00079a001 | No relevant target | 1 |
| 1732531 | 10.1021/jm00079a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine