Compound Detail
CHEMBL453576
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Basic Information
| ChEMBL ID | CHEMBL453576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQORSRVGJSQEKY-WEDXCCLWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
179.3
MW (Da)
2.00
ALogP
2
HBA
1
HBD
12.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transporter CHEMBL6184 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transporter | IC50 | = | 320.0 | nM | 6.5 | Inhibition of norepinephrine uptake at NET in rat brain synaptosome | 18539031 |
| Sodium-dependent dopamine transporter | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome | 18539031 |
| Sodium-dependent serotonin transporter | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of serotonin uptake at SERT in rat brain synaptosome | 18539031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18539031 | 10.1016/j.bmcl.2008.05.077 | Transporter | 1 |
| 18539031 | 10.1016/j.bmcl.2008.05.077 | Sodium-dependent serotonin transporter | 1 |
| 18539031 | 10.1016/j.bmcl.2008.05.077 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine