Compound Detail
CHEMBL563030
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Basic Information
| ChEMBL ID | CHEMBL563030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RILKVQPDTVTHBN-CWQZNGJJSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
337.2
MW (Da)
4.51
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.52 | 8.205 | 3.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.52 | 7.895 | 3.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.44 | 7.36 | 36.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 3.0 | nM | 8.52 | Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells | 19359175 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3.0 | nM | 8.52 | Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells | 19359175 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells | 19359175 |
| Sodium-dependent dopamine transporter | IC50 | = | 36.0 | nM | 7.44 | Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells | 19359175 |
| Sodium-dependent dopamine transporter | IC50 | = | 53.0 | nM | 7.28 | Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells | 19359175 |
| Sodium-dependent serotonin transporter | IC50 | = | 54.0 | nM | 7.27 | 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 | 2 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent noradrenaline transporter | 2 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent dopamine transporter | 2 |
Data from ChEMBL 36 via Core Engine