Compound Detail
CHEMBL2382345
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COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2382345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHEWFNDKFYBUDO-SGUQQXKUSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
5.30
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.1867 | 3000.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 9970.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Staphylococcus aureus DNA gyrase | 23566517 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Staphylococcus aureus DNA gyrase | 28610977 |
| Unchecked | IC50 | = | 9620.0 | nM | 5.02 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 9620.0 | nM | 5.02 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 28610977 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9970.0 | nM | 5.0 | Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp tec... | 23566517 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9970.0 | nM | 5.0 | Inhibition of human ERG | 28610977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Staphylococcus aureus | 6 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Staphylococcus aureus | 5 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Rattus norvegicus | 3 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Streptococcus pyogenes | 2 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Unchecked | 2 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | DNA gyrase | 1 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Unchecked | 1 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Streptococcus pyogenes | 1 |
Data from ChEMBL 36 via Core Engine