Compound Detail
CHEMBL4063502
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COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL4063502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNVYIUHCTIITBJ-AAWLLVPVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
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 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.11 | 5.415 | 780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 780.0 | nM | 6.11 | Inhibition of Staphylococcus aureus DNA gyrase | 28610977 |
| Unchecked | IC50 | = | 19000.0 | nM | 4.72 | 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 | 5 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Unchecked | 2 |
| 28610977 | 10.1016/j.bmcl.2017.06.009 | Streptococcus pyogenes | 1 |
Data from ChEMBL 36 via Core Engine