Compound Detail
CHEMBL451120
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Basic Information
| ChEMBL ID | CHEMBL451120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPGUQXCZGQYNLZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
5.02
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.70
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 2.0 | nM | 8.7 | Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... | 18571404 |
| Sodium-dependent dopamine transporter | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... | 18571404 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... | 18571404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent serotonin transporter | 1 |
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent dopamine transporter | 1 |
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine