Compound Detail
CHEMBL212406
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Basic Information
| ChEMBL ID | CHEMBL212406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKMKAGTWPRBWAK-UHFFFAOYSA-N |
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
249.7
MW (Da)
3.45
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
EC50 2 meas. best 5.82
Ki 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.82 | 5.82 | 1520.0 | 1 |
| Lethal factor CHEMBL4372 | Ki | 5.25 | 5.185 | 5600.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 78680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Tdp1 (unknown origin) | 30396105 |
| Human immunodeficiency virus 1 | EC50 | = | 1520.0 | nM | 5.82 | Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... | 19053778 |
| Lethal factor | Ki | = | 5600.0 | nM | 5.25 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Cathepsin B | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of human cathepsin B | 16913712 |
| Lethal factor | Ki | = | 7600.0 | nM | 5.12 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Unchecked | IC50 | = | 78680.0 | nM | 4.1 | Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po... | 19053778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 3 |
| 19053778 | 10.1021/jm800869t | Unchecked | 2 |
| 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 |
| 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 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine