Compound Detail
CHEMBL375131
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Basic Information
| ChEMBL ID | CHEMBL375131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYZLMHZBYPNULH-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.77
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.817 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells | 16750359 |
| Sodium-dependent serotonin transporter | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... | 20471260 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 38.0 | nM | 7.42 | Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells | 16750359 |
| Sodium-dependent noradrenaline transporter | Ki | = | 77.0 | nM | 7.11 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... | 20471260 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of tetrodotoxin-sensitive sodium channel | 20471260 |
| Cytochrome P450 2D6 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of CYP2D6 | 20471260 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10900.0 | nM | 4.96 | Displacement of [3H]dofetilide from human ERG | 20471260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent dopamine transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent noradrenaline transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent serotonin transporter | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Sodium-dependent serotonin transporter | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Sodium-dependent noradrenaline transporter | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Sodium-dependent dopamine transporter | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Liver microsomes | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Cytochrome P450 2D6 | 1 |
| 20471260 | 10.1016/j.bmcl.2010.04.052 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine