Compound Detail
CHEMBL209215
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CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
Basic Information
| ChEMBL ID | CHEMBL209215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFRKHSHRRULFQC-SFHVURJKSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
4.83
ALogP
8
HBA
2
HBD
136.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.77 | 8.77 | 1.7 | 2 |
| Cathepsin B CHEMBL4072 | Ki | 6.66 | 6.66 | 220.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 6.46 | 6.46 | 350.0 | 2 |
| Procathepsin L CHEMBL3837 | Ki | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.7 | nM | 8.77 | Inhibition of human cathepsin K | 16546382 |
| Cathepsin K | Ki | = | 1.7 | nM | 8.77 | Inhibition of human recombinant cathepsin K | 18053726 |
| Cathepsin B | Ki | = | 220.0 | nM | 6.66 | Inhibition of human cathepsin B | 16546382 |
| Cathepsin B | Ki | = | 220.0 | nM | 6.66 | Inhibition of human liver cathepsin B | 18053726 |
| Cathepsin S | Ki | = | 350.0 | nM | 6.46 | Inhibition of human cathepsin S | 16546382 |
| Cathepsin S | Ki | = | 350.0 | nM | 6.46 | Inhibition of human recombinant cathepsin S | 18053726 |
| Procathepsin L | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human cathepsin L | 16546382 |
| Procathepsin L | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant cathepsin L | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 3 |
| 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