Compound Detail
CHEMBL2385419
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CC1CCC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL2385419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRGLFNVNVCTGLA-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.99
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.37
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.37 | 7.37 | 43.1 | 1 |
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 | = | 2.9 | nM | 8.54 | Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... | 23685943 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 43.1 | nM | 7.37 | Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... | 23685943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685943 | 10.1016/j.ejmech.2013.04.003 | Transient receptor potential cation channel subfamily V member 1 | 2 |
Data from ChEMBL 36 via Core Engine