Compound Detail
CHEMBL4530941
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Basic Information
| ChEMBL ID | CHEMBL4530941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCFVPWQVYSVMHU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
4.27
ALogP
6
HBA
1
HBD
61.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL1858 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL4088 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL1895 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 4.48 | 4.48 | 33100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in ... | 31276392 |
| DNA topoisomerase 4 subunit A | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC ... | 31276392 |
| DNA topoisomerase 4 subunit A | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC asses... | 31276392 |
| DNA gyrase subunit A | IC50 | = | 33100.0 | nM | 4.48 | Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reductio... | 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