Compound Detail
CHEMBL2011360
VERRULACTONE A Enter ChEMBL ID:
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COc1cc(O)c2c(=O)oc3cc(O)c(O)c(-c4c(O)c(O)cc5oc(=O)c6c(O)cc(OC)cc6c45)c3c2c1
Basic Information
| ChEMBL ID | CHEMBL2011360 |
| Name | VERRULACTONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSHZQCWUSDSOFB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
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 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.04 | 6.04 | 920.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 920.0 | nM | 6.04 | Inhibition of Staphylococcus aureus Fab1 | 22377515 |
| Unchecked | IC50 | = | 920.0 | nM | 6.04 | 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 | Unchecked | 2 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Staphylococcus aureus | 2 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Bacillus cereus | 1 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Escherichia coli | 1 |
| 22377515 | 10.1016/j.bmcl.2012.02.001 | Pseudomonas aeruginosa | 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