Compound Detail
CHEMBL165448
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CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL165448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFNUOOUZQYGIIA-CHLMOITFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
2.51
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Cathepsin D CHEMBL4106 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 0.18 | nM | 9.74 | The compound was tested for inhibition of carboxyl protease (pepsin) inhibition | 6809942 |
| Cathepsin D | Ki | = | 120.0 | nM | 6.92 | Inhibition of cathepsin D. | 3783611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6809942 | 10.1021/jm00349a005 | Pepsin A | 2 |
| 3783611 | 10.1021/jm00162a015 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine