Compound Detail
CHEMBL31438
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C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL31438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXCQESFVPGIRPO-AWCRTANDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
768.9
MW (Da)
0.57
ALogP
10
HBA
4
HBD
192.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 5.74 | 5.74 | 1807.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 10.0 | nM | 8.0 | The concentration producing 50% inhibition of renin activity in monkey plasma wa... | 1732531 |
| Cathepsin D | IC50 | = | 1807.0 | nM | 5.74 | 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine