Compound Detail
CHEMBL5199813
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Basic Information
| ChEMBL ID | CHEMBL5199813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTUWCOMLTLLKMO-AWQUAADZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.10
ALogP
5
HBA
1
HBD
65.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
EC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 ... | 34906671 |
| Topoisomerase IV | IC50 | = | 3360.0 | nM | 5.47 | Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as su... | 34906671 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | EC50 | = | 38000.0 | nM | 4.42 | Inhibition of hERG by fluorescence polarization assay | 34906671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34906671 | 10.1016/j.bmcl.2021.128499 | Staphylococcus aureus | 4 |
| 34906671 | 10.1016/j.bmcl.2021.128499 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34906671 | 10.1016/j.bmcl.2021.128499 | DNA gyrase | 1 |
| 34906671 | 10.1016/j.bmcl.2021.128499 | Topoisomerase IV | 1 |
Data from ChEMBL 36 via Core Engine