Compound Detail
CHEMBL210028
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Basic Information
| ChEMBL ID | CHEMBL210028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPYLNZBNFQMTKZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
3.18
ALogP
2
HBA
1
HBD
15.3
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 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells | 16750359 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 90.0 | nM | 7.05 | Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells | 16750359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Serotonin and norepinephrine transporters (SERT/NET) | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent dopamine transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent noradrenaline transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine