Compound Detail
CHEMBL3098272
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COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(C)=CC(=O)[C@]12C(=O)c1c(O)c(O)cc3oc(=O)c4c(O)cc(OC)c2c4c13
Basic Information
| ChEMBL ID | CHEMBL3098272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTUNCRKOTGNALE-VMPREFPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
2.81
ALogP
12
HBA
4
HBD
190.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of Staphylococcus aureus FabI-mediated trans-2-octenoyl N-acetylcyste... | 24332629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332629 | 10.1016/j.bmcl.2013.11.071 | Unchecked | 3 |
| 24332629 | 10.1016/j.bmcl.2013.11.071 | Staphylococcus aureus | 3 |
| 24332629 | 10.1016/j.bmcl.2013.11.071 | Bacillus cereus | 1 |
Data from ChEMBL 36 via Core Engine