Compound Detail
CHEMBL4462055
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O=C(O)c1cn(C2CC2)c2cc(NCCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4462055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFYUIYHGTYDEKU-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.59
ALogP
5
HBA
4
HBD
95.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 5.6 | 5.24 | 2500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 2500.0 | nM | 5.6 | Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... | 31307763 |
| Staphylococcus aureus | EC50 | = | 7700.0 | nM | 5.11 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Staphylococcus aureus | EC50 | = | 9700.0 | nM | 5.01 | Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... | 31307763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307763 | 10.1016/j.bmc.2019.06.025 | Staphylococcus aureus | 3 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine