Compound Detail
CHEMBL157769
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COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1
Basic Information
| ChEMBL ID | CHEMBL157769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRGBDARDZKENAD-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
639.5
MW (Da)
5.06
ALogP
13
HBA
2
HBD
154.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
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 Escherichia coli DNA gyrase B ATPase activity | 20045642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170652 | 10.1021/jm0010623 | Staphylococcus aureus | 6 |
| 11170652 | 10.1021/jm0010623 | Streptococcus pyogenes | 4 |
| 11170652 | 10.1021/jm0010623 | DNA topoisomerase 1 | 3 |
| 11170652 | 10.1021/jm0010623 | DNA topoisomerase 2-beta | 2 |
| 11170652 | 10.1021/jm0010623 | Enterococcus faecium | 2 |
| 11170652 | 10.1021/jm0010623 | Enterococcus faecalis | 2 |
| 11170652 | 10.1021/jm0010623 | Klebsiella pneumoniae | 2 |
| 11170652 | 10.1021/jm0010623 | DNA topoisomerase II | 1 |
| 11170652 | 10.1021/jm0010623 | Staphylococcus epidermidis | 1 |
| 11170652 | 10.1021/jm0010623 | Staphylococcus haemolyticus | 1 |
| 11170652 | 10.1021/jm0010623 | Staphylococcus saprophyticus | 1 |
| 11170652 | 10.1021/jm0010623 | Proteus vulgaris | 1 |
| 11170652 | 10.1021/jm0010623 | Proteus mirabilis | 1 |
| 11170652 | 10.1021/jm0010623 | Escherichia coli | 1 |
| 20045642 | 10.1016/j.bmcl.2009.12.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine