Compound Detail
CHEMBL2382286
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COc1ccc2nccc(C(O)CC[C@@H]3CCN(C[C@@H]4C[C@H]4c4ccccc4)C[C@@H]3C(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2382286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGSADMORRGIPY-YPSMEVTNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.88
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.12 | 4.71 | 7500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of Streptococcus pneumoniae topoisomerase 4 | 23566517 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Streptococcus pneumoniae DNA gyrase | 23566517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Unchecked | 3 |
| 23566517 | 10.1016/j.bmcl.2013.03.047 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine