Compound Detail
CHEMBL540964
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C[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL540964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCXVQPRWXYAYNA-HTAPYJJXSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
4.04
ALogP
8
HBA
2
HBD
132.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 82.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 0.5333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant cathepsin K | 17157021 |
| Cathepsin S | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human recombinant cathepsin S | 17157021 |
| Cathepsin B | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human recombinant cathepsin B | 17157021 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Rattus norvegicus | 4 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin K | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin B | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Unchecked | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin S | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | No relevant target | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine