Compound Detail
CHEMBL398968
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CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4CC(C)C)n3)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL398968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYFNKNKHBNWRMV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
7.45
ALogP
8
HBA
2
HBD
92.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | IC50 | 8.21 | 8.085 | 6.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 351.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 47.67 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.6 | 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 1 | IC50 | = | 6.1 | nM | 8.21 | Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of c... | 17937985 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of a... | 17937985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17937985 | 10.1016/j.bmcl.2007.09.080 | Rattus norvegicus | 4 |
| 17937985 | 10.1016/j.bmcl.2007.09.080 | No relevant target | 3 |
| 17937985 | 10.1016/j.bmcl.2007.09.080 | Transient receptor potential cation channel subfamily V member 1 | 2 |
Data from ChEMBL 36 via Core Engine