Compound Detail
CHEMBL209974
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Basic Information
| ChEMBL ID | CHEMBL209974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJKIUURDWZWFAM-UHFFFAOYSA-N |
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
229.3
MW (Da)
2.72
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.12
EC50 2 meas. best 5.68
Ki 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 6.05 | 5.505 | 900.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.22 | 4.22 | 60500.0 | 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 |
| Human immunodeficiency virus 1 | EC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... | 19053778 |
| Lethal factor | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Cathepsin B | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of human cathepsin B | 16913712 |
| Lethal factor | Ki | = | 10900.0 | nM | 4.96 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Plasma kallikrein | IC50 | = | 60500.0 | nM | 4.22 | Inhibition of human plasma kallikrein | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 3 |
| 19053778 | 10.1021/jm800869t | Unchecked | 2 |
| 16913712 | 10.1021/jm0605132 | Plasma kallikrein | 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 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 18226912 | 10.1016/j.bmc.2007.12.034 | Unchecked | 1 |
| 19053778 | 10.1021/jm800869t | Human immunodeficiency virus 1 | 1 |
| 19053778 | 10.1021/jm800869t | MT2 | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine