Compound Detail
CHEMBL5432734
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C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5432734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLIVEALPSYDFKF-QXATTWAWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
4.18
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.75
EC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| Transient receptor potential cation channel subfamily M member 8 CHEMBL5011 | IC50 | 4.62 | 4.62 | 23900.0 | 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 | EC50 | = | 6600.0 | nM | 5.18 | Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase i... | 38408345 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 17900.0 | nM | 4.75 | Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensi... | 38408345 |
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 23900.0 | nM | 4.62 | Antagonist activity at rat TRPM8 transfected in HEK293 cells assessed as inhibit... | 38408345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38408345 | 10.1021/acs.jnatprod.3c00831 | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 38408345 | 10.1021/acs.jnatprod.3c00831 | Transient receptor potential cation channel subfamily M member 8 | 1 |
Data from ChEMBL 36 via Core Engine