Compound Detail
CHEMBL254665
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COc1cc(C2(C(=O)NCC(COC(=O)C(C)(C)C)Cc3ccc(C)c(C)c3)CC2)ccc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL254665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNACNEOXLOPRQK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
4.28
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 6.93 | 6.775 | 118.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 118.0 | nM | 6.93 | Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as cal... | 18072720 |
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 239.0 | nM | 6.62 | Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells | 18072720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18072720 | 10.1021/jm701049p | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine