Compound Detail
CHEMBL3613639
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CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3613639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXVDSGFXMXYFGL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.31
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.53
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL2775 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 302.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 779.45 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 278.45 | nM | Rattus norvegicus |
| F | 22.7 | % | Rattus norvegicus |
| T1/2 | 1.03 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 260.0 | nM | 6.58 | Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed a... | 26235950 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 390.0 | nM | 6.41 | Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as ... | 26235950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26235950 | 10.1016/j.bmcl.2015.06.098 | Rattus norvegicus | 7 |
| 26235950 | 10.1016/j.bmcl.2015.06.098 | Plasma | 2 |
| 26235950 | 10.1016/j.bmcl.2015.06.098 | Transient receptor potential cation channel subfamily V member 4 | 2 |
| 26235950 | 10.1016/j.bmcl.2015.06.098 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine