Compound Detail
CHEMBL2177431
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CCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL2177431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLHTZPFTYGCXCT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
4.66
ALogP
5
HBA
2
HBD
91.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.01
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.01 | 7.01 | 97.3 | 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 | = | 1.5 | nM | 8.82 | Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... | 22957803 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 97.3 | nM | 7.01 | Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... | 22957803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22957803 | 10.1021/jm300780p | Transient receptor potential cation channel subfamily V member 1 | 2 |
Data from ChEMBL 36 via Core Engine