Compound Detail
CHEMBL200161
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Basic Information
| ChEMBL ID | CHEMBL200161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFXQLUZNMRVTPU-AWEZNQCLSA-N |
7
Targets
9
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
1.97
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Cathepsin K CHEMBL3349 | Ki | 7.46 | 7.46 | 34.7 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 6.89 | 6.865 | 130.0 | 2 |
| Procathepsin L CHEMBL2113 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
| Papain CHEMBL4779 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 243.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5.4 | nM | Rattus norvegicus |
| F | 5.2 | % | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 35.0 | nM | 7.46 | Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate | 16302809 |
| Cathepsin K | Ki | = | 34.7 | nM | 7.46 | Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate | 16302794 |
| Cathepsin S | Ki | = | 130.0 | nM | 6.89 | Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat... | 16302809 |
| Cathepsin S | Ki | = | 143.0 | nM | 6.84 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
| Procathepsin L | Ki | = | 750.0 | nM | 6.12 | Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate | 16302809 |
| Procathepsin L | Ki | = | 2790.0 | nM | 5.55 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
| Papain | Ki | = | 3100.0 | nM | 5.51 | Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate | 16302809 |
| Cathepsin B | Ki | = | 32000.0 | nM | 4.5 | Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6... | 26985300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480867 | 10.1016/j.bmcl.2006.01.104 | Rattus norvegicus | 5 |
| 22394492 | 10.1021/jm201634q | MDCK | 3 |
| 16302809 | 10.1021/jm050686b | Papain | 1 |
| 16302809 | 10.1021/jm050686b | Procathepsin L | 1 |
| 16302809 | 10.1021/jm050686b | Cathepsin S | 1 |
| 16302809 | 10.1021/jm050686b | Cathepsin K | 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 |
| 26985300 | 10.1021/acsmedchemlett.5b00474 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine