Compound Detail
CHEMBL2011361
VERRULACTONE B Enter ChEMBL ID:
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COc1cc(O)c2c(=O)oc3c(-c4c(O)c(O)cc5oc(=O)c6c(O)cc(OC)cc6c45)c(O)c(O)cc3c2c1
Basic Information
| ChEMBL ID | CHEMBL2011361 |
| Name | VERRULACTONE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KILSNFDREQHTBU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.4
MW (Da)
4.12
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.11
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of Staphylococcus aureus Fab1 | 22377515 |
| Unchecked | IC50 | = | 1410.0 | nM | 5.85 | 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 | Staphylococcus aureus | 3 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Staphylococcus aureus | 2 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Unchecked | 1 |
| 24332629 | 10.1016/j.bmcl.2013.11.071 | Bacillus cereus | 1 |
| 24332629 | 10.1016/j.bmcl.2013.11.071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine