Compound Detail
CHEMBL534723
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Basic Information
| ChEMBL ID | CHEMBL534723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIQFFQJVNKNCNB-FSRHSHDFSA-N |
| Parent Compound | CHEMBL403441 |
| Active Moiety | CHEMBL403441 |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
3.27
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Canis lupus familiaris |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells | 16750363 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 16.0 | nM | 7.8 | Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells | 16750363 |
| Unchecked | IC50 | = | 410.0 | nM | 6.39 | Binding affinity at site2 of sodium channel | 16750363 |
| Voltage-gated L-type calcium channel | IC50 | = | 730.0 | nM | 6.14 | Binding affinity at diltiazem site of L type calcium channel | 16750363 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | Binding affinity to hERG | 16750363 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP3A4 | 16750363 |
| Cytochrome P450 2D6 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP2D6 | 16750363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750363 | 10.1016/j.bmcl.2006.05.049 | No relevant target | 2 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Liver microsomes | 2 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2C19 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2C9 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 1A2 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 3A4 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2D6 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Canis familiaris | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Voltage-gated L-type calcium channel | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Unchecked | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent dopamine transporter | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent noradrenaline transporter | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine