Compound Detail
CHEMBL213158
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Basic Information
| ChEMBL ID | CHEMBL213158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGOACNOBHXCLBC-PXNMLYILSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
2.87
ALogP
6
HBA
2
HBD
116.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.48
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.6 | 5.465 | 2500.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.48 | 5.46 | 3300.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.53 | 4.53 | 29600.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.2 | 4.2 | 63100.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.12 | 4.12 | 75800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Lethal factor | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | Ki | = | 4700.0 | nM | 5.33 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Matrix metalloproteinase-9 | IC50 | = | 29600.0 | nM | 4.53 | Inhibition of human MMP9 | 16913712 |
| Cathepsin B | IC50 | = | 63100.0 | nM | 4.2 | Inhibition of human cathepsin B | 16913712 |
| Neutrophil elastase | IC50 | = | 75800.0 | nM | 4.12 | 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 | Plasma kallikrein | 1 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine