Compound Detail
CHEMBL572163
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL572163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPLVDBKGJPKXLH-HSZRJFAPSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.21
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.42 | 7.42 | 38.5 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 117.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| MRT | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 4.8 | nM | 8.32 | Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenyl... | 19821575 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 38.5 | nM | 7.42 | Inhibition of human ERG | 19821575 |
| Cytochrome P450 2D6 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of CYP2D6 | 19821575 |
| Sodium-dependent serotonin transporter | IC50 | = | 68.0 | nM | 7.17 | Inhibition of SERT | 19821575 |
| Sodium-dependent dopamine transporter | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of DAT | 19821575 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of NET | 19821575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821575 | 10.1021/jm900563e | Rattus norvegicus | 5 |
| 19821575 | 10.1021/jm900563e | Extracellular calcium-sensing receptor | 2 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent serotonin transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent dopamine transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent noradrenaline transporter | 1 |
| 19821575 | 10.1021/jm900563e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19821575 | 10.1021/jm900563e | Cytochrome P450 2D6 | 1 |
| 19821575 | 10.1021/jm900563e | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine