Compound Detail
CHEMBL4873935
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Basic Information
| ChEMBL ID | CHEMBL4873935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEZPDKBNSBNCLH-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
370.2
MW (Da)
4.19
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 8.48 | 8.185 | 3.3 | 2 |
| DNA gyrase CHEMBL3038482 | IC50 | 8.48 | 7.81 | 3.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.61 | 7.03 | 24.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins by fluoresc... | 36634346 |
| DNA gyrase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of Escherichia coli DNA gyrase incubated for 30 mins by fluorescence ... | 36634346 |
| DNA gyrase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of... | 33524686 |
| Unchecked | IC50 | = | 24.5 | nM | 7.61 | Inhibition of Mycobacterium tuberculosis DNA gyrase B | 39053193 |
| Unchecked | IC50 | = | 66.0 | nM | 7.18 | Inhibition of Staphylococcus aureus topoisomerase assessed as reduction in relax... | 33524686 |
| DNA gyrase | IC50 | = | 72.0 | nM | 7.14 | Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation ... | 33524686 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Escherichia coli topoisomerase assessed as reduction in relaxation... | 33524686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39053193 | 10.1016/j.ejmech.2024.116693 | Mycobacterium tuberculosis | 3 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | DNA gyrase | 2 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Unchecked | 2 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Staphylococcus aureus | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | DNA gyrase | 2 |
| 39053193 | 10.1016/j.ejmech.2024.116693 | THP-1 | 2 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Enterococcus faecalis | 1 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Acinetobacter baumannii | 1 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Pseudomonas aeruginosa | 1 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Klebsiella pneumoniae | 1 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Escherichia coli | 1 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Staphylococcus aureus | 1 |
| 39053193 | 10.1016/j.ejmech.2024.116693 | Unchecked | 1 |
| 39053193 | 10.1016/j.ejmech.2024.116693 | Pseudomonas aeruginosa | 1 |
| 39053193 | 10.1016/j.ejmech.2024.116693 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine