Compound Detail
CHEMBL518580
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Basic Information
| ChEMBL ID | CHEMBL518580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRGCYAJUEHMWAR-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
298.8
MW (Da)
2.83
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 98.0 | nM | 7.01 | Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... | 18625557 |
| Sodium-dependent serotonin transporter | IC50 | = | 161.0 | nM | 6.79 | Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... | 18625557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent serotonin transporter | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent noradrenaline transporter | 1 |
| 18625557 | 10.1016/j.bmcl.2008.06.078 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine