Compound Detail
CHEMBL442272
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Basic Information
| ChEMBL ID | CHEMBL442272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUAORYLXEWKQRZ-HNNXBMFYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.05
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 9.0 | nM | 8.05 | Inhibition of [3H]NA from human NET expressed in HEK293 cells | 17267217 |
| Sodium-dependent serotonin transporter | IC50 | = | 21.0 | nM | 7.68 | Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells | 17267217 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of hERG | 17267217 |
| Cytochrome P450 2D6 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human CYP2D6 | 17267217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Unchecked | 2 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent serotonin transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent noradrenaline transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent dopamine transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Liver microsomes | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Cytochrome P450 2D6 | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Hepatocyte | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine