Compound Detail
CHEMBL4434652
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O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4434652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALIYWNMQZMEUOF-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.5
MW (Da)
5.73
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 6.33 | 5.788 | 470.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | EC50 | = | 390.0 | nM | 6.41 | Antibacterial activity against Escherichia coli K-12 BW25113 incubated for 18 hr... | 31307763 |
| Staphylococcus aureus | EC50 | = | 470.0 | nM | 6.33 | Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... | 31307763 |
| Staphylococcus aureus | EC50 | = | 1500.0 | nM | 5.82 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Staphylococcus aureus | EC50 | = | 1800.0 | nM | 5.75 | Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... | 31307763 |
| Staphylococcus aureus | EC50 | = | 2600.0 | nM | 5.58 | Potentiation of H2O2-induced antibacterial activity against methicillin resistan... | 31307763 |
| Staphylococcus aureus | EC50 | = | 3500.0 | nM | 5.46 | 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 | 6 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Escherichia coli | 1 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine