Compound Detail
CHEMBL451105
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Basic Information
| ChEMBL ID | CHEMBL451105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIEUHEQWLCVFKO-DNVCBOLYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.69
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 700.0 | nM | 6.16 | Inhibition of norepinephrine uptake at human NET expressed in HEK cells | 18667309 |
| Sodium-dependent serotonin transporter | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of serotonin uptake at human SERT expressed in HEK cells | 18667309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent noradrenaline transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent serotonin transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine