Compound Detail
CHEMBL400964
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Basic Information
| ChEMBL ID | CHEMBL400964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXPANQJNYNUNES-CQSZACIVSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
2.85
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.35 | 5.61 | 450.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.1 | 5.955 | 800.0 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.92 | 5.555 | 1200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 27.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 450.0 | nM | 6.35 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent serotonin transporter | Ki | = | 800.0 | nM | 6.1 | Inhibition of human recombinant SERT expressed in HEK cells | 24900562 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
| Sodium-dependent serotonin transporter | Ki | = | 1550.0 | nM | 5.81 | Inhibition of SERT | 23084899 |
| Sodium-dependent noradrenaline transporter | Ki | = | 6450.0 | nM | 5.19 | Inhibition of human NET | 23084899 |
| Sodium-dependent dopamine transporter | Ki | = | 13400.0 | nM | 4.87 | Inhibition of DAT | 23084899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17870541 | 10.1016/j.bmc.2007.08.060 | Homo sapiens | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent serotonin transporter | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent dopamine transporter | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent noradrenaline transporter | 1 |
| 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine