Compound Detail
CHEMBL444742
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Basic Information
| ChEMBL ID | CHEMBL444742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKSQRKXCFBFLF-ROUUACIJSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.37
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.52 | 8.31 | 3.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.52 | 6.24 | 300.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 3.0 | nM | 8.52 | Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells | 18672364 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 8.0 | nM | 8.1 | Inhibition of norepinephrine uptake at human NET expressed in HEK cells | 18667309 |
| Sodium-dependent serotonin transporter | IC50 | = | 300.0 | nM | 6.52 | Inhibition of serotonin uptake at human SERT expressed in HEK293 cells | 18672364 |
| Cytochrome P450 2D6 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of recombinant CYP32D6 | 18672364 |
| Sodium-dependent serotonin transporter | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of serotonin uptake at human SERT expressed in HEK cells | 18667309 |
| Sodium-dependent dopamine transporter | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of dopamine uptake at human DAT expressed in HEK293 cells | 18672364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent noradrenaline transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent serotonin transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent dopamine transporter | 1 |
| 18672364 | 10.1016/j.bmcl.2008.07.049 | Sodium-dependent noradrenaline transporter | 1 |
| 18672364 | 10.1016/j.bmcl.2008.07.049 | Sodium-dependent serotonin transporter | 1 |
| 18672364 | 10.1016/j.bmcl.2008.07.049 | Sodium-dependent dopamine transporter | 1 |
| 18672364 | 10.1016/j.bmcl.2008.07.049 | Cytochrome P450 2D6 | 1 |
| 18672364 | 10.1016/j.bmcl.2008.07.049 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine