Compound Detail
CHEMBL3398241
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CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3398241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOVOMAXKXHRPNX-JUBZNYLCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
7.86
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.09
IC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | EC50 | 6.09 | 6.09 | 810.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 5.54 | 5.54 | 2900.0 | 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 | = | 810.0 | nM | 6.09 | Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as ... | 25666822 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 2900.0 | nM | 5.54 | Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells asse... | 25666822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25666822 | 10.1016/j.bmcl.2015.01.039 | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 25666822 | 10.1016/j.bmcl.2015.01.039 | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine