Compound Detail
CHEMBL4784687
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CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4784687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVOLFGIXMOYVJB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4803514 |
| Active Moiety | CHEMBL4803514 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.08
ALogP
5
HBA
5
HBD
123.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 0.26 | nM | 9.59 | Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity inc... | 33032189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33032189 | 10.1016/j.bmc.2020.115776 | Escherichia coli | 2 |
| 33032189 | 10.1016/j.bmc.2020.115776 | DNA gyrase | 1 |
| 33032189 | 10.1016/j.bmc.2020.115776 | Unchecked | 1 |
| 33032189 | 10.1016/j.bmc.2020.115776 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine