Compound Detail
CHEMBL4170066
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CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)cc(OC)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4170066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAMXDQRGFGIMMH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
6.16
ALogP
8
HBA
0
HBD
71.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Quinolone resistance protein NorA CHEMBL5114 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Quinolone resistance protein NorA | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutan... | 30067360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30067360 | 10.1021/acs.jmedchem.8b00791 | Staphylococcus aureus | 10 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | Quinolone resistance protein NorA | 7 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | Vero C1008 | 2 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | HepG2 | 1 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | THP-1 | 1 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine