Compound Detail
CHEMBL2178072
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C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](OCc2ccccc2)C1)c1ccc(NS(C)(=O)=O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL2178072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFBLKKGWAFVLFT-PGRDOPGGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
4.83
ALogP
6
HBA
2
HBD
100.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.3 | 7.3 | 50.0 | 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 | = | 1.4 | nM | 8.85 | Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... | 22957803 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 50.0 | nM | 7.3 | 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