Compound Detail
CHEMBL2326685
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Basic Information
| ChEMBL ID | CHEMBL2326685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRNOLRHDBBTXOP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
221.7
MW (Da)
3.28
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 24.0 | nM | 7.62 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent noradrenaline transporter | Ki | = | 170.0 | nM | 6.77 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay | 24900562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900562 | 10.1021/ml300262e | Cytochrome P450 2D6 | 1 |
| 24900562 | 10.1021/ml300262e | Liver microsomes | 1 |
| 24900562 | 10.1021/ml300262e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent serotonin transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent dopamine transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine