Compound Detail
CHEMBL371133
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Basic Information
| ChEMBL ID | CHEMBL371133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDEDZSBCUXOIBZ-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
2.84
ALogP
5
HBA
3
HBD
97.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Ki 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| Osteoclast CHEMBL612548 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.21 | 6.21 | 614.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.64 | 5.64 | 2274.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 500.0 | nM | Rattus norvegicus |
| Cmax | 0.14 | min | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| MRT | 1.733 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.883 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.4 | nM | 9.4 | Inhibitory activity against cathepsin K using humanized rabbit enzyme | 16154747 |
| Cathepsin K | IC50 | = | 0.4 | nM | 9.4 | Inhibition of cathepsin K | 18570365 |
| Osteoclast | IC50 | = | 77.0 | nM | 7.11 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Cathepsin B | Ki | = | 420.0 | nM | 6.38 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
| Cathepsin B | IC50 | = | 614.0 | nM | 6.21 | Inhibitory activity against cathepsin B from human | 16154747 |
| Procathepsin L | IC50 | = | 2274.0 | nM | 5.64 | Inhibitory activity against cathepsin L from human | 16154747 |
| Cathepsin S | Ki | = | 4900.0 | nM | 5.31 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
| Procathepsin L | Ki | = | 7900.0 | nM | 5.1 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302794 | 10.1021/jm058198r | Rattus norvegicus | 9 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin K | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin B | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Procathepsin L | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin S | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin K | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin B | 1 |
| 16302794 | 10.1021/jm058198r | Procathepsin L | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin S | 1 |
| 16302794 | 10.1021/jm058198r | Osteoclast | 1 |
| 18570365 | 10.1021/jm800219f | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine