Compound Detail
CHEMBL4779288
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CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl
Basic Information
| ChEMBL ID | CHEMBL4779288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDFNTIABZVCYBY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4803315 |
| Active Moiety | CHEMBL4803315 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.42
ALogP
5
HBA
4
HBD
114.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 0.53 | nM | 9.28 | Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity inc... | 33032189 |
| Unchecked | IC50 | = | 47.39 | nM | 7.32 | Inhibition of Escherichia coli topoisomerase IV by measuring relaxation activity... | 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