Compound Detail
CHEMBL470091
PESTALACHLORIDE A Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL470091 |
| Name | PESTALACHLORIDE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFONQCDBHMGEFN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
438.3
MW (Da)
4.77
ALogP
5
HBA
4
HBD
99.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fusarium culmorum CHEMBL612752 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Fusarium graminearum CHEMBL2366834 | IC50 | 4.26 | 4.26 | 54400.0 | 1 |
| Verticillium albo-atrum CHEMBL613171 | IC50 | 4.23 | 4.23 | 58300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fusarium culmorum | IC50 | = | 890.0 | nM | 6.05 | Antifungal activity against Fusarium culmorum by Almar blue assay | 18694644 |
| Fusarium graminearum | IC50 | = | 54400.0 | nM | 4.26 | Antifungal activity against Gibberella zeae by Almar blue assay | 18694644 |
| Verticillium albo-atrum | IC50 | = | 58300.0 | nM | 4.23 | Antifungal activity against Verticillium albo-atrum by Almar blue assay | 18694644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23905700 | 10.1021/np400301d | Molecular identity unknown | 5 |
| 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 |
| 23905700 | 10.1021/np400301d | Staphylococcus aureus | 2 |
| 23905700 | 10.1021/np400301d | Pseudomonas fluorescens | 1 |
| 23905700 | 10.1021/np400301d | Aspergillus niger | 1 |
| 23905700 | 10.1021/np400301d | Pyricularia oryzae | 1 |
| 23905700 | 10.1021/np400301d | Fusarium graminearum | 1 |
| 23905700 | 10.1021/np400301d | Fusarium culmorum | 1 |
| 23905700 | 10.1021/np400301d | Zymoseptoria tritici | 1 |
| 23905700 | 10.1021/np400301d | Botrytis cinerea | 1 |
| 23905700 | 10.1021/np400301d | Alternaria mali | 1 |
| 23905700 | 10.1021/np400301d | Pythium aphanidermatum | 1 |
| 23905700 | 10.1021/np400301d | Phytophthora infestans | 1 |
Data from ChEMBL 36 via Core Engine