Compound Detail
CHEMBL249592
Z-butylidenephthalide Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL249592 |
| Name | Z-butylidenephthalide |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMBOCUXXNSOQHM-FLIBITNWSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
3.00
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.64
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 4.35 | 4.35 | 44500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 23000.0 | nM | 4.64 | Antagonist activity at TRPA1 (unknown origin) assessed as inhibition of mustard ... | 23993334 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 44500.0 | nM | 4.35 | Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells asses... | 23993334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16508176 | 10.1248/bpb.29.592 | Tyrophagus putrescentiae | 7 |
| 16508176 | 10.1248/bpb.29.592 | Dermatophagoides farinae | 7 |
| 16508176 | 10.1248/bpb.29.592 | Drosophila melanogaster | 4 |
| 23993334 | 10.1016/j.bmcl.2013.08.039 | Transient receptor potential cation channel subfamily M member 8 | 4 |
| 23993334 | 10.1016/j.bmcl.2013.08.039 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 21728333 | 10.1021/jf201927t | Bemisia tabaci | 3 |
| 17632002 | 10.1016/j.bmcl.2007.06.082 | Plasma | 2 |
| 16643021 | 10.1021/np050301s | 5-hydroxytryptamine receptor 7 | 2 |
| 16508176 | 10.1248/bpb.29.592 | Ctenocephalides felis | 1 |
| 37269667 | 10.1016/j.ejmech.2023.115392 | Transient receptor potential cation channel subfamily A member 1 | 1 |
Data from ChEMBL 36 via Core Engine