Compound Detail
CHEMBL379021
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[2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
Basic Information
| ChEMBL ID | CHEMBL379021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVYLLZQTGLZFBW-OUONYHMNSA-N |
| Parent Compound | CHEMBL1066 |
| Active Moiety | CHEMBL1066 |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
263.4
MW (Da)
2.63
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 120.17 | hr | Homo sapiens |
| T1/2 | 60.17 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of reuptake of 5HT | 16257206 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of reuptake of Norepinephrine | 16257206 |
| Mu-type opioid receptor | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of mu opioid receptor | 16257206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Rattus norvegicus | 2 |
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Mu-type opioid receptor | 1 |
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Sodium-dependent serotonin transporter | 1 |
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Sodium-dependent noradrenaline transporter | 1 |
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Liver microsomes | 1 |
| 16257206 | 10.1016/j.bmcl.2005.10.024 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine