Compound Detail
CHEMBL5428752
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COc1ccc2nccc(C(O)C[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5428752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCLQISQKEHCDJQ-CCCGKPSOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
5.45
ALogP
5
HBA
2
HBD
67.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| DNA gyrase CHEMBL3038482 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.81 | 5.81 | 1557.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Escherichia coli DNA topoisomerase 4 relaxation activity measured ... | 36753879 |
| DNA gyrase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min... | 36753879 |
| DNA gyrase | IC50 | = | 54.0 | nM | 7.27 | Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in ... | 36753879 |
| Topoisomerase IV | IC50 | = | 1557.0 | nM | 5.81 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity meas... | 36753879 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of hERG fluorescence polarization assay | 36753879 |
| HepG2 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... | 36753879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36753879 | 10.1016/j.ejmech.2023.115160 | Staphylococcus aureus | 10 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Unchecked | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Escherichia coli | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | ADMET | 3 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | DNA gyrase | 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