Compound Detail
CHEMBL4092041
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COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL4092041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XILBJBALCLVHMC-HYFKYTBRSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.44
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.01 | 5.635 | 977.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.07 | 4.07 | 85900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 30.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.201 | - | Mus musculus |
| Fu | 0.197 | - | Rattus norvegicus |
| Fu | 0.054 | - | Homo sapiens |
| T1/2 | 1.05 | hr | Mus musculus |
| T1/2 | 0.68 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 977.0 | nM | 6.01 | Inhibition of Staphylococcus aureus DNA gyrase | 28610977 |
| Unchecked | IC50 | = | 5470.0 | nM | 5.26 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 28610977 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 85900.0 | nM | 4.07 | Inhibition of human ERG | 28610977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Staphylococcus aureus | 7 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Unchecked | 3 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Cavia porcellus | 3 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Plasma | 3 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Mus musculus | 3 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Rattus norvegicus | 3 |
| 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