Compound Detail
CHEMBL167093
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CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL167093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDRRUYFFMTVMGM-XWUOBKMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
2.48
ALogP
6
HBA
5
HBD
145.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Cathepsin D CHEMBL4106 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 170.0 | nM | 6.77 | The compound was tested for inhibition of carboxyl protease (pepsin) inhibition | 6809942 |
| Cathepsin D | Ki | = | 2700.0 | nM | 5.57 | 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