Compound Detail
CHEMBL3945575
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CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNCC(O)COc3ccc4c(c3)c(C(=O)OCC)c(C)n4Cc3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL3945575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSFFXIFVRFXHHU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
747.9
MW (Da)
6.43
ALogP
11
HBA
3
HBD
133.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Quinolone resistance protein NorA CHEMBL5114 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Quinolone resistance protein NorA | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidiu... | 27977195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27977195 | 10.1021/acs.jmedchem.6b01281 | Quinolone resistance protein NorA | 2 |
Data from ChEMBL 36 via Core Engine