Compound Detail
CHEMBL2382285
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COc1ccc2nccc(C(O)CC[C@@H]3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2382285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFMUCNSOZPOWOR-FFKQEWEQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.07
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.43 | 4.92 | 3750.0 | 4 |
| DNA gyrase CHEMBL3038482 | IC50 | 5.12 | 5.12 | 7660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of Streptococcus pneumoniae topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 6250.0 | nM | 5.2 | Inhibition of Streptococcus pneumoniae DNA gyrase | 23566517 |
| DNA gyrase | IC50 | = | 7660.0 | nM | 5.12 | Inhibition of Staphylococcus aureus DNA gyrase | 23566517 |
| Unchecked | IC50 | = | 8840.0 | nM | 5.05 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human DNA topoisomerase 4 | 23566517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Staphylococcus aureus | 4 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Unchecked | 4 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine