Compound Detail
CHEMBL453146
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CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@H]4CCCN4CC(C)C)ncn3)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL453146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYHAPTAGIQVJLR-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
6.58
ALogP
8
HBA
2
HBD
109.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.67 | mL.min-1.kg-1 | 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 1 | IC50 | = | 0.53 | nM | 9.28 | Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... | 18722118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722118 | 10.1016/j.bmcl.2008.07.112 | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 18722118 | 10.1016/j.bmcl.2008.07.112 | No relevant target | 3 |
| 18722118 | 10.1016/j.bmcl.2008.07.112 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine