Compound Detail
CHEMBL436673
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Basic Information
| ChEMBL ID | CHEMBL436673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAWWNBHCOINKBY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.81
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.55 | 6.55 | 279.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.58 | 5.58 | 2660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | 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 noradrenaline transporter | Ki | = | 27.0 | nM | 7.57 | Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfect... | 18313294 |
| Sodium-dependent serotonin transporter | Ki | = | 279.0 | nM | 6.55 | Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells | 18313294 |
| Sodium-dependent dopamine transporter | Ki | = | 2660.0 | nM | 5.58 | Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells | 18313294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Unchecked | 2 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent dopamine transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent noradrenaline transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent serotonin transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | No relevant target | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Liver microsomes | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine