Compound Detail
CHEMBL4437628
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CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1C(=S)Nc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4437628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTNKRPRKKLOYEF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
5.10
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 7.75 | 6.58 | 18.0 | 3 |
| Escherichia coli CHEMBL354 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 18.0 | nM | 7.75 | Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... | 31307763 |
| Staphylococcus aureus | EC50 | = | 260.0 | nM | 6.58 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Escherichia coli | EC50 | = | 300.0 | nM | 6.52 | Antibacterial activity against Escherichia coli K-12 BW25113 incubated for 18 hr... | 31307763 |
| Staphylococcus aureus | EC50 | = | 3900.0 | nM | 5.41 | 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