Compound Detail
CHEMBL177914
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL177914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVDJMLQSYRSZKC-UPVQGACJSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.16
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.07
Ki 3 meas. best 9.59
EC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Cathepsin K CHEMBL268 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.07 | 7.07 | 85.1 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | IC50 | 6.74 | 6.74 | 184.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 0.26 | nM | 9.59 | Apparent inhibitory constant against human cathepsin S | 16250645 |
| Procathepsin L | Ki | = | 0.47 | nM | 9.33 | Apparent inhibitory constant against human cathepsin L | 16250645 |
| Cathepsin K | Ki | = | 0.74 | nM | 9.13 | Apparent inhibitory constant against human cathepsin K | 16250645 |
| Procathepsin L | IC50 | = | 0.85 | nM | 9.07 | Inhibitory activity against cathepsin L, lysosomal cysteine protease | 10669559 |
| Cathepsin B | IC50 | = | 85.1 | nM | 7.07 | Inhibitory activity against Cathepsin B | 10669559 |
| Calpain-2 catalytic subunit | IC50 | = | 184.0 | nM | 6.74 | Inhibitory activity against Calpain 2 | 10669559 |
| SARS-CoV-2 | EC50 | = | 620.0 | nM | 6.21 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37981443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23611656 | 10.1021/jm301424d | HL-60 | 2 |
| 23611656 | 10.1021/jm301424d | Unchecked | 2 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei brucei | 2 |
| 10669559 | 10.1021/jm990412m | Procathepsin L | 1 |
| 10669559 | 10.1021/jm990412m | Cathepsin B | 1 |
| 10669559 | 10.1021/jm990412m | Calpain-2 catalytic subunit | 1 |
| 10669559 | 10.1021/jm990412m | Unchecked | 1 |
| 16250645 | 10.1021/jm0502079 | Procathepsin L | 1 |
| 16250645 | 10.1021/jm0502079 | Cathepsin K | 1 |
| 16250645 | 10.1021/jm0502079 | Cathepsin S | 1 |
| 33522230 | 10.1021/acs.jmedchem.0c01683 | Unchecked | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine