Compound Detail
CHEMBL210198
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CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(OC)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL210198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSSVJSZGQYSYNQ-QFIPXVFZSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
5.24
ALogP
8
HBA
2
HBD
132.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 7.66 | 7.66 | 22.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 4.7 | 4.7 | 20000.0 | 2 |
| Procathepsin L CHEMBL3837 | Ki | 4.43 | 4.43 | 37000.0 | 2 |
| Cathepsin B CHEMBL4072 | Ki | 4.24 | 4.24 | 57000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | Inhibition of human cathepsin K | 16546382 |
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | Inhibition of human recombinant cathepsin K | 18053726 |
| Cathepsin S | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human cathepsin S | 16546382 |
| Cathepsin S | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant cathepsin S | 18053726 |
| Procathepsin L | Ki | = | 37000.0 | nM | 4.43 | Inhibition of human cathepsin L | 16546382 |
| Procathepsin L | Ki | = | 37000.0 | nM | 4.43 | Inhibition of human recombinant cathepsin L | 18053726 |
| Cathepsin B | Ki | = | 57000.0 | nM | 4.24 | Inhibition of human cathepsin B | 16546382 |
| Cathepsin B | Ki | = | 57000.0 | nM | 4.24 | Inhibition of human liver cathepsin B | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin K | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin B | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Procathepsin L | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin S | 1 |
| 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