Compound Detail
CHEMBL3329319
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Basic Information
| ChEMBL ID | CHEMBL3329319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHLOTGIWHZMOCX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.63
ALogP
7
HBA
4
HBD
126.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1921666 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| DNA topoisomerase 4 subunit B CHEMBL2150841 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| DNA topoisomerase 4 subunit B CHEMBL3329081 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Staphylococcus aureus GyrB assessed reduction in DNA supercoiling ... | 25137573 |
| DNA gyrase | IC50 | = | 46.0 | nM | 7.34 | Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supe... | 25137573 |
| DNA topoisomerase 4 subunit B | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Staphylococcus aureus ParE | 25137573 |
| DNA topoisomerase 4 subunit B | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of Escherichia coli ParE | 25137573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25137573 | 10.1016/j.ejmech.2014.08.025 | DNA topoisomerase 4 subunit B | 2 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | DNA gyrase | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | Staphylococcus aureus | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | Escherichia coli | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | DNA gyrase subunit B | 1 |
Data from ChEMBL 36 via Core Engine