Compound Detail
CHEMBL1204415
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Basic Information
| ChEMBL ID | CHEMBL1204415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCFNHHVPDLJJEJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1099373 |
| Active Moiety | CHEMBL1099373 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.50
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 27.0 | nM | 7.57 | Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells | 20153188 |
| Sodium-dependent serotonin transporter | IC50 | = | 600.0 | nM | 6.22 | Inhibition of serotonin uptake at human SERT expressed in human JAR | 20153188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Sodium-dependent noradrenaline transporter | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Sodium-dependent serotonin transporter | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine