Compound Detail
CHEMBL4228604
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Basic Information
| ChEMBL ID | CHEMBL4228604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKQSNKYYLKARPT-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
3.26
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.12 | 6.12 | 755.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 6.06 | 6.06 | 867.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 710.0 | nM | 6.15 | Inhibition of human cathepsin S | 29615344 |
| Procathepsin L | IC50 | = | 755.0 | nM | 6.12 | Inhibition of human cathepsin L | 29615344 |
| Cathepsin K | IC50 | = | 867.0 | nM | 6.06 | Inhibition of human cathepsin K | 29615344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin S | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Procathepsin L | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin K | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin B | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine