Compound Detail
CHEMBL5406927
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COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4cc(F)c(Br)c(F)c4)CO3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5406927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHXTWWVJRWMAAW-KGLIPLIRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
508.3
MW (Da)
4.04
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| DNA gyrase CHEMBL3038482 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 6.47 | 6.47 | 341.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 59.0 | nM | 7.23 | Inhibition of Escherichia coli DNA topoisomerase 4 relaxation activity measured ... | 36753879 |
| DNA gyrase | IC50 | = | 185.0 | nM | 6.73 | Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min... | 36753879 |
| Topoisomerase IV | IC50 | = | 341.0 | nM | 6.47 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity meas... | 36753879 |
| DNA gyrase | IC50 | = | 365.0 | nM | 6.44 | Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in ... | 36753879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36753879 | 10.1016/j.ejmech.2023.115160 | Staphylococcus aureus | 15 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Unchecked | 6 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Escherichia coli | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | DNA gyrase | 2 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | ADMET | 2 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Topoisomerase IV | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | DNA topoisomerase 2-alpha | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | HepG2 | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Klebsiella pneumoniae | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Pseudomonas aeruginosa | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Enterococcus faecalis | 1 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine