Compound Detail
CHEMBL257692
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CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL257692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYNKWYCAWNTQDV-BDYUSTAISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
4.96
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 8.5 | nM | 8.07 | Inhibition of human recombinant cathepsin K | 18053726 |
| Cathepsin S | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant cathepsin S | 18053726 |
| Procathepsin L | Ki | = | 70.0 | nM | 7.16 | Inhibition of human recombinant cathepsin L | 18053726 |
| Cathepsin B | Ki | = | 7000.0 | nM | 5.16 | Inhibition of human liver cathepsin B | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin K | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin B | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Procathepsin L | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine