Compound Detail
CHEMBL2382287
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COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2382287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSLZNKFMVLGHTG-VGXUOWJOSA-N |
3
Targets
8
Activities
1
Assay Types
9
PK Parameters
14
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
5.03
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.006 | 1190.0 | 5 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.6 | 4.6 | 24900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 43.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| Fu | 0.129 | - | Mus musculus |
| Fu | 0.296 | - | Rattus norvegicus |
| Fu | 0.079 | - | Homo sapiens |
| T1/2 | 0.34 | hr | Mus musculus |
| T1/2 | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of Staphylococcus aureus DNA gyrase | 23566517 |
| Unchecked | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of Staphylococcus aureus DNA gyrase | 28610977 |
| Unchecked | IC50 | = | 8370.0 | nM | 5.08 | Inhibition of Streptococcus pneumoniae topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 8840.0 | nM | 5.05 | Inhibition of Streptococcus pneumoniae DNA gyrase | 23566517 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24900.0 | nM | 4.6 | Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp tec... | 23566517 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24900.0 | nM | 4.6 | Inhibition of human ERG | 28610977 |
| Unchecked | IC50 | = | 32100.0 | nM | 4.49 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 32100.0 | nM | 4.49 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 28610977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Staphylococcus aureus | 7 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Staphylococcus aureus | 6 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Unchecked | 4 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Rattus norvegicus | 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 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | DNA gyrase subunit A | 2 |
| 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 |
| 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