Compound Detail
CHEMBL4877458
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Basic Information
| ChEMBL ID | CHEMBL4877458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADSSMWXJGIZKAA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.2
MW (Da)
3.67
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.375 | 270.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation ... | 33524686 |
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of Staphylococcus aureus topoisomerase assessed as reduction in relax... | 33524686 |
| Unchecked | IC50 | = | 660.0 | nM | 6.18 | Inhibition of Escherichia coli topoisomerase assessed as reduction in relaxation... | 33524686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 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 |
Data from ChEMBL 36 via Core Engine