Compound Detail
CHEMBL563852
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Basic Information
| ChEMBL ID | CHEMBL563852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUMRLCALOZDUIE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
4.10
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 45.0 | nM | 7.35 | Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells | 19359175 |
| Sodium-dependent serotonin transporter | IC50 | = | 95.0 | nM | 7.02 | Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells | 19359175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent serotonin transporter | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent noradrenaline transporter | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine