Compound Detail
CHEMBL386313
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Basic Information
| ChEMBL ID | CHEMBL386313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DASVXRJADIYRNJ-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
261.4
MW (Da)
3.27
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.54
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.8 | 5.57 | 1600.0 | 2 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | Ki | 5.68 | 5.68 | 2090.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| DnaC helicase CHEMBL5643 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.23 | 4.23 | 58300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 1600.0 | nM | 5.8 | Binding affinity to Anthrax lethal factor | 16913712 |
| Dual specificity protein phosphatase 3 | Ki | = | 2090.0 | nM | 5.68 | Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichi... | 19888758 |
| Lethal factor | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| DnaC helicase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand u... | 19477652 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Bacillus anthracis DNA helicase DnaB expressed in Escherichia coli... | 19477652 |
| Lethal factor | Ki | = | 4600.0 | nM | 5.34 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Neutrophil elastase | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of human neutrophil elastase | 16913712 |
| Cathepsin B | IC50 | = | 58300.0 | nM | 4.23 | Inhibition of human cathepsin B | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 3 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus anthracis | 2 |
| 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 | Plasma kallikrein | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | HeLa | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Staphylococcus aureus | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | DnaC helicase | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Unchecked | 1 |
| 19888758 | 10.1021/jm901016k | Dual specificity protein phosphatase 3 | 1 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-alpha | 1 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-beta | 1 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-gamma | 1 |
Data from ChEMBL 36 via Core Engine