Compound Detail
CHEMBL5402120
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Basic Information
| ChEMBL ID | CHEMBL5402120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSJIYODUVAGVDD-KOMQPUFPSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
5.41
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| DNA gyrase CHEMBL3038482 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 6.63 | 6.63 | 234.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.51 | 5.51 | 3118.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.33 | 5.33 | 4628.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Escherichia coli DNA topoisomerase 4 relaxation activity measured ... | 36753879 |
| DNA gyrase | IC50 | = | 113.0 | nM | 6.95 | Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min... | 36753879 |
| DNA gyrase | IC50 | = | 234.0 | nM | 6.63 | Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in ... | 36753879 |
| Topoisomerase IV | IC50 | = | 3118.0 | nM | 5.51 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity meas... | 36753879 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4628.0 | nM | 5.33 | Inhibition of hERG fluorescence polarization assay | 36753879 |
| HepG2 | IC50 | = | 22000.0 | nM | 4.66 | 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 | Unchecked | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Escherichia coli | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | Staphylococcus aureus | 4 |
| 36753879 | 10.1016/j.ejmech.2023.115160 | ADMET | 4 |
| 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