Compound Detail
CHEMBL200235
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Basic Information
| ChEMBL ID | CHEMBL200235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWFFMEGYLGKXHE-QFIPXVFZSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.33
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.8
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Papain CHEMBL4779 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Procathepsin L CHEMBL2113 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | Ki | = | 16.0 | nM | 7.8 | Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate | 16302809 |
| Papain | IC50 | = | 220.0 | nM | 6.66 | Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry | 24972724 |
| Cathepsin S | Ki | = | 240.0 | nM | 6.62 | Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat... | 16302809 |
| Cathepsin K | Ki | = | 300.0 | nM | 6.52 | Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate | 16302809 |
| Procathepsin L | Ki | = | 550.0 | nM | 6.26 | Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate | 16302809 |
| Cathepsin B | Ki | = | 3920.0 | nM | 5.41 | Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6... | 26985300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 24972724 | 10.1016/j.bmc.2014.06.001 | Papain | 1 |
| 26985300 | 10.1021/acsmedchemlett.5b00474 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine