Compound Detail
CHEMBL98582
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CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL98582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUMTPGNPJBXDI-SKVWWOFPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
700.9
MW (Da)
0.55
ALogP
9
HBA
9
HBD
249.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Renin-1 CHEMBL2615 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Renin CHEMBL286 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against porcine pepsin | 3276890 |
| Cathepsin D | IC50 | = | 46.0 | nM | 7.34 | Inhibitory activity against bovine cathepsin D | 3276890 |
| Renin-1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against mouse renin | 3276890 |
| Renin | IC50 | = | 4600.0 | nM | 5.34 | Inhibitory activity against human renin | 3276890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3276890 | 10.1021/jm00397a003 | Renin | 1 |
| 3276890 | 10.1021/jm00397a003 | Renin-1 | 1 |
| 3276890 | 10.1021/jm00397a003 | Pepsin A | 1 |
| 3276890 | 10.1021/jm00397a003 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine