Compound Detail
CHEMBL3142505
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3142505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQWNFSMMAWCRFG-FIENGEFMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
980.3
MW (Da)
4.01
ALogP
11
HBA
8
HBD
259.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Cathepsin D CHEMBL4106 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Gastricsin CHEMBL2136 | Ki | 8.04 | 8.04 | 9.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 0.64 | nM | 9.19 | Compound was tested for inhibition of pepsin. | 3783611 |
| Cathepsin D | Ki | = | 5.8 | nM | 8.24 | Inhibition of cathepsin D. | 3783611 |
| Gastricsin | Ki | = | 9.2 | nM | 8.04 | Compound was tested for inhibition of Rhizopus chinensis pepsin. | 3783611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3783611 | 10.1021/jm00162a015 | Cathepsin D | 1 |
| 3783611 | 10.1021/jm00162a015 | Pepsin A | 1 |
| 3783611 | 10.1021/jm00162a015 | Gastricsin | 1 |
Data from ChEMBL 36 via Core Engine