Compound Detail
CHEMBL211933
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Basic Information
| ChEMBL ID | CHEMBL211933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHUCIKRVCMDNPU-XFFZJAGNSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
3.13
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Ki 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.48 | 5.38 | 3300.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.36 | 5.23 | 4400.0 | 3 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.5 | 4.5 | 31700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 3300.0 | nM | 5.48 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Lethal factor | Ki | = | 5200.0 | nM | 5.28 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Lethal factor | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Bacillus anthracis anthrax lethal factor using MAPKKide as substra... | 28987611 |
| Plasma kallikrein | IC50 | = | 31700.0 | nM | 4.5 | Inhibition of human plasma kallikrein | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 4 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 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 | Plasma kallikrein | 1 |
| 28987611 | 10.1016/j.ejmech.2017.09.031 | Lethal factor | 1 |
Data from ChEMBL 36 via Core Engine