Compound Detail
CHEMBL513378
PESTALACHLORIDE B Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL513378 |
| Name | PESTALACHLORIDE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCFFTGALQWABRD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
409.3
MW (Da)
5.05
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fusarium graminearum CHEMBL2366834 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Fusarium culmorum CHEMBL612752 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Verticillium albo-atrum CHEMBL613171 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fusarium graminearum | IC50 | = | 1100.0 | nM | 5.96 | Antifungal activity against Gibberella zeae by Almar blue assay | 18694644 |
| Fusarium culmorum | IC50 | = | 4700.0 | nM | 5.33 | Antifungal activity against Fusarium culmorum by Almar blue assay | 18694644 |
| Verticillium albo-atrum | IC50 | = | 7900.0 | nM | 5.1 | Antifungal activity against Verticillium albo-atrum by Almar blue assay | 18694644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18694644 | 10.1016/j.bmc.2008.07.075 | Fusarium culmorum | 2 |
| 18694644 | 10.1016/j.bmc.2008.07.075 | Fusarium graminearum | 2 |
| 18694644 | 10.1016/j.bmc.2008.07.075 | Verticillium albo-atrum | 2 |
| 31829592 | 10.1021/acs.jnatprod.9b00646 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine