Compound Detail
CHEMBL456571
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Basic Information
| ChEMBL ID | CHEMBL456571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTKLUWQABAPTOX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
435.3
MW (Da)
5.87
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 9.07 | 8.835 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7617.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.2 | (ml/min)/kg | Rattus norvegicus |
| Cmax | 314.7 | nM | Rattus norvegicus |
| F | 89.0 | % | Rattus norvegicus |
| F | 89.0 | % | Rattus norvegicus |
| T1/2 | 38.0 | hr | Rattus norvegicus |
| T1/2 | 38.0 | hr | Rattus norvegicus |
| Tmax | 5.7 | hr | Rattus norvegicus |
| Tmax | 5.7 | hr | Rattus norvegicus |
| Vd | 12.0 | L.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 | = | 0.85 | nM | 9.07 | Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assesse... | 20307063 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 2.5 | nM | 8.6 | Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-... | 18662872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18662872 | 10.1016/j.bmcl.2008.07.036 | Rattus norvegicus | 7 |
| 20307063 | 10.1021/jm100051g | Rattus norvegicus | 5 |
| 18662872 | 10.1016/j.bmcl.2008.07.036 | No relevant target | 4 |
| 20307063 | 10.1021/jm100051g | No relevant target | 4 |
| 18662872 | 10.1016/j.bmcl.2008.07.036 | Liver microsomes | 2 |
| 18662872 | 10.1016/j.bmcl.2008.07.036 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 18662872 | 10.1016/j.bmcl.2008.07.036 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20307063 | 10.1021/jm100051g | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 20307063 | 10.1021/jm100051g | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine