Compound Detail
CHEMBL477374
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL477374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFWMVMYKTQEBAE-NSHDSACASA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
349.7
MW (Da)
3.99
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.23 | 5.23 | 5870.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.8 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 5.0 | nM | 8.3 | Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... | 18625557 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 16.0 | nM | 7.8 | Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... | 18625557 |
| Sodium-dependent dopamine transporter | IC50 | = | 5870.0 | nM | 5.23 | Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... | 18625557 |
| Cytochrome P450 2D6 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of CYP2D6 | 18625557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18625557 | 10.1016/j.bmcl.2008.06.078 | No relevant target | 2 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Caco-2 | 2 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent serotonin transporter | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent noradrenaline transporter | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent dopamine transporter | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Liver microsomes | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Hepatocyte | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Cytochrome P450 2D6 | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine