Compound Detail
CHEMBL212852
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 | CHEMBL212852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRWJSQKQKOMKTJ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
4.20
ALogP
6
HBA
3
HBD
113.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.41
Ki 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 6.05 | 5.495 | 900.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.41 | 5.365 | 3900.0 | 2 |
| Cathepsin B CHEMBL4072 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.11 | 4.11 | 78300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 900.0 | nM | 6.05 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Cathepsin B | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of human cathepsin B | 16913712 |
| Lethal factor | Ki | = | 11500.0 | nM | 4.94 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Plasma kallikrein | IC50 | = | 28100.0 | nM | 4.55 | Inhibition of human plasma kallikrein | 16913712 |
| Neutrophil elastase | IC50 | = | 78300.0 | nM | 4.11 | Inhibition of human neutrophil elastase | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 4 |
| 16913712 | 10.1021/jm0605132 | Matrix metalloproteinase-9 | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 16913712 | 10.1021/jm0605132 | Plasma kallikrein | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine