Compound Detail
CHEMBL402027
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 | CHEMBL402027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMSMRUGCRICBLQ-WCQYABFASA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
268.4
MW (Da)
1.91
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 44.0 | nM | 7.36 | Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells | 18468895 |
| Sodium-dependent serotonin transporter | IC50 | = | 60.0 | nM | 7.22 | Inhibition of serotonin uptake at human SERT expressed in HEK293 cells | 18468895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Liver microsomes | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Caco-2 | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent serotonin transporter | 1 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent dopamine transporter | 1 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine