Compound Detail
CHEMBL5078898
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O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5078898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEFLEWGMWYXSJC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
621.6
MW (Da)
2.53
ALogP
10
HBA
3
HBD
166.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 5.54 | 5.54 | 2870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Topoisomerase IV | IC50 | = | 2080.0 | nM | 5.68 | Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in dec... | 34871841 |
| DNA gyrase | IC50 | = | 2870.0 | nM | 5.54 | Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as ... | 34871841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34871841 | 10.1016/j.ejmech.2021.114021 | Topoisomerase IV | 1 |
| 34871841 | 10.1016/j.ejmech.2021.114021 | DNA gyrase | 1 |
| 34871841 | 10.1016/j.ejmech.2021.114021 | Staphylococcus aureus | 1 |
| 34871841 | 10.1016/j.ejmech.2021.114021 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine