Compound Detail
CHEMBL438889
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Basic Information
| ChEMBL ID | CHEMBL438889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZHPFFVLNPTVQU-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
4.05
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Ki 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.81 | 5.81 | 1556.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells | 18240382 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 17.0 | nM | 7.77 | Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells | 18240382 |
| Sodium-dependent dopamine transporter | IC50 | = | 138.0 | nM | 6.86 | Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK... | 18240382 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1556.0 | nM | 5.81 | Binding affinity to human ERG | 18240382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent serotonin transporter | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent noradrenaline transporter | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Liver microsomes | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | ADMET | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine