Compound Detail
CHEMBL5594049
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O=C(SCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5594049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBBBFEAWYMKPLS-NSOVKSMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
4.21
ALogP
7
HBA
2
HBD
114.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 165.0 | nM | 6.78 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin S | 2 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin B | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine