Compound Detail
CHEMBL3898662
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Basic Information
| ChEMBL ID | CHEMBL3898662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAKRMULLXOZHQH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
488.1
MW (Da)
3.42
ALogP
5
HBA
4
HBD
124.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1826 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 5.46 | 600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 38.0 | nM | 7.42 | Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reducti... | 27541007 |
| DNA gyrase | IC50 | = | 58.0 | nM | 7.24 | Inhibition of Escherichia coli DNA gyrase | 32460040 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of LsrK expressed in Escherichia coli JW5503 harboring plasmid pET-Pl... | 33152241 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 assessed as reduction in... | 27541007 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Escherichia coli DNA topoisomerase 4 assessed as reduction in deca... | 27541007 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of Salmonella typhimurium LsrK expressed in Escherichia coli MET1158 ... | 33152241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541007 | 10.1021/acs.jmedchem.6b00864 | Unchecked | 2 |
| 27541007 | 10.1021/acs.jmedchem.6b00864 | DNA gyrase subunit B | 2 |
| 33152241 | 10.1021/acs.jmedchem.0c01282 | Unchecked | 2 |
| 27541007 | 10.1021/acs.jmedchem.6b00864 | Staphylococcus aureus | 1 |
| 27541007 | 10.1021/acs.jmedchem.6b00864 | Enterococcus faecalis | 1 |
| 27541007 | 10.1021/acs.jmedchem.6b00864 | Escherichia coli | 1 |
| 27541007 | 10.1021/acs.jmedchem.6b00864 | Pseudomonas aeruginosa | 1 |
| 32460040 | 10.1016/j.ejmech.2020.112326 | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine