Compound Detail
CHEMBL245687
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 | CHEMBL245687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAVHHDMCLXFYPS-NRFANRHFSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
3.70
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.4 | 6.4 | 400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.383 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]NA from human NET expressed in HEK293 cells | 17267217 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells | 18621528 |
| Cytochrome P450 2D6 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human CYP2D6 | 17267217 |
| Cytochrome P450 2D6 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CYP2D6 | 18621528 |
| Sodium-dependent serotonin transporter | IC50 | = | 400.0 | nM | 6.4 | Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells | 17267217 |
| Sodium-dependent serotonin transporter | IC50 | = | 400.0 | nM | 6.4 | Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells | 18621528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Unchecked | 2 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Unchecked | 2 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent serotonin transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent noradrenaline transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent dopamine transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Liver microsomes | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Cytochrome P450 2D6 | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Hepatocyte | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Sodium-dependent noradrenaline transporter | 1 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Sodium-dependent serotonin transporter | 1 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Sodium-dependent dopamine transporter | 1 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Liver microsomes | 1 |
| 18621528 | 10.1016/j.bmcl.2008.06.071 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine