Compound Detail
CHEMBL215785
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Basic Information
| ChEMBL ID | CHEMBL215785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOKYADHWUHIRCQ-ZVBGSRNCSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.37
ALogP
8
HBA
3
HBD
126.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Ki 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.75 | 5.215 | 1800.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.06 | 5.045 | 8700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 1800.0 | nM | 5.75 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Lethal factor | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | Ki | = | 20900.0 | nM | 4.68 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 4 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 16913712 | 10.1021/jm0605132 | Plasma kallikrein | 1 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
| 16913712 | 10.1021/jm0605132 | Matrix metalloproteinase-9 | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 1 |
| 18808105 | 10.1021/jm800366g | ADMET | 1 |
Data from ChEMBL 36 via Core Engine