Compound Detail
CHEMBL5594826
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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@](C)(NC(=O)OCc1ccccc1)C(F)(F)F)C(C)C)[C@@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL5594826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLBRMBGWQXMIDG-UKOFQTNFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
775.9
MW (Da)
2.53
ALogP
9
HBA
8
HBD
232.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as sub... | 38295686 |
| Unchecked | IC50 | = | 375.0 | nM | 6.43 | Inhibition of porcine gastric mucosa Pepsin using MCA labeled GKPILFFRLK(DNP)-D-... | 38295686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295686 | 10.1016/j.ejmech.2024.116178 | Unchecked | 1 |
| 38295686 | 10.1016/j.ejmech.2024.116178 | Cathepsin D | 1 |
| 38295686 | 10.1016/j.ejmech.2024.116178 | ADMET | 1 |
| 38295686 | 10.1016/j.ejmech.2024.116178 | No relevant target | 1 |
| 38295686 | 10.1016/j.ejmech.2024.116178 | BJ | 1 |
| 38295686 | 10.1016/j.ejmech.2024.116178 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine