Compound Detail
CHEMBL4591085
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Basic Information
| ChEMBL ID | CHEMBL4591085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRQHWYKEFOHAFM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.84
ALogP
7
HBA
1
HBD
85.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL1895 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| DNA gyrase subunit A CHEMBL1858 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reductio... | 31276392 |
| DNA topoisomerase 4 subunit A | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC asses... | 31276392 |
| DNA gyrase subunit A | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in ... | 31276392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA topoisomerase 4 subunit A | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA gyrase subunit A | 2 |
Data from ChEMBL 36 via Core Engine