Compound Detail
CHEMBL219534
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Basic Information
| ChEMBL ID | CHEMBL219534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWDPBLFYPNKPFN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
3.76
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.16 | 5.6533 | 700.0 | 3 |
| DNA gyrase CHEMBL3038482 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 4.28 | 4.28 | 52300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Staphylococcus aureus topoisomerase 4 by decatenation assay | 17228862 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Staphylococcus aureus wild-type topoisomerase 4 decatenation activ... | 17502409 |
| DNA gyrase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay | 17228862 |
| DNA gyrase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity a... | 17502409 |
| Unchecked | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of Staphylococcus aureus wild-type topoisomerase 4 grlA S80F mutant d... | 17502409 |
| DNA gyrase subunit A | IC50 | = | 52300.0 | nM | 4.28 | Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling act... | 17502409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502409 | 10.1128/aac.00158-07 | Staphylococcus aureus | 39 |
| 17228862 | 10.1021/jm060844e | Staphylococcus aureus | 18 |
| 17502409 | 10.1128/aac.00158-07 | Unchecked | 2 |
| 17228862 | 10.1021/jm060844e | ADMET | 1 |
| 17228862 | 10.1021/jm060844e | Hepatocyte | 1 |
| 17228862 | 10.1021/jm060844e | Unchecked | 1 |
| 17228862 | 10.1021/jm060844e | DNA gyrase | 1 |
| 17228862 | 10.1021/jm060844e | DNA topoisomerase 2-alpha | 1 |
| 17228862 | 10.1021/jm060844e | HepG2 | 1 |
| 17502409 | 10.1128/aac.00158-07 | DNA gyrase | 1 |
| 17502409 | 10.1128/aac.00158-07 | DNA gyrase subunit A | 1 |
Data from ChEMBL 36 via Core Engine