Compound Detail
CHEMBL3329291
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Basic Information
| ChEMBL ID | CHEMBL3329291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQEFOQFUHGWPSD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.84
ALogP
4
HBA
4
HBD
95.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7667 | hr | Homo sapiens |
| T1/2 | 0.9667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 99.0 | nM | 7.0 | Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supe... | 25137573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31257079 | 10.1016/j.bmc.2019.06.015 | ADMET | 4 |
| 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 | Enterococcus faecalis | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | Streptococcus pyogenes | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | Haemophilus influenzae | 1 |
| 25137573 | 10.1016/j.ejmech.2014.08.025 | No relevant target | 1 |
| 31257079 | 10.1016/j.bmc.2019.06.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine